2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide

C99H78Cl5N13O16S4 — CID 157437521

IUPAC2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1Cl.O=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C25H19Cl2N3O4S.2C25H20ClN3O4S.C24H19ClN4O4S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-15-34-11-12-35(30,32)33;26-22-11-8-19(15-21(22)24-12-7-17-3-1-2-4-23(17)28-24)27-25(30)18-5-9-20(10-6-18)29-16-33-13-14-34(29,31)32;26-23-10-7-19(15-22(23)24-21-4-2-1-3-17(21)11-12-27-24)28-25(30)18-5-8-20(9-6-18)29-16-33-13-14-34(29,31)32;25-21-8-5-17(14-20(21)23-19-2-1-10-26-22(19)9-11-27-23)28-24(30)16-3-6-18(7-4-16)29-15-33-12-13-34(29,31)32/h1-10,13-14H,11-12,15H2,(H,29,31);1-12,15H,13-14,16H2,(H,27,30);1-12,15H,13-14,16H2,(H,28,30);1-11,14H,12-13,15H2,(H,28,30)
InChIKeyBRGYQHKKTZEZJM-UHFFFAOYSA-N
MW2011.32 g/mol
LogP19.77
Rot. Bonds16

About 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide (PubChem CID 157437521) has the molecular formula C99H78Cl5N13O16S4 and a molecular weight of 2011.32 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
PubChem CID157437521
Molecular FormulaC99H78Cl5N13O16S4
Molecular Weight2011.32 g/mol
Exact Mass2007.30
IUPAC Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1Cl.O=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C25H19Cl2N3O4S.2C25H20ClN3O4S.C24H19ClN4O4S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-15-34-11-12-35(30,32)33;26-22-11-8-19(15-21(22)24-12-7-17-3-1-2-4-23(17)28-24)27-25(30)18-5-9-20(10-6-18)29-16-33-13-14-34(29,31)32;26-23-10-7-19(15-22(23)24-21-4-2-1-3-17(21)11-12-27-24)28-25(30)18-5-8-20(9-6-18)29-16-33-13-14-34(29,31)32;25-21-8-5-17(14-20(21)23-19-2-1-10-26-22(19)9-11-27-23)28-24(30)16-3-6-18(7-4-16)29-15-33-12-13-34(29,31)32/h1-10,13-14H,11-12,15H2,(H,29,31);1-12,15H,13-14,16H2,(H,27,30);1-12,15H,13-14,16H2,(H,28,30);1-11,14H,12-13,15H2,(H,28,30)
InChIKeyBRGYQHKKTZEZJM-UHFFFAOYSA-N
XLogP19.77
TPSA367.29 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.32
LogP ≤ 519.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide with MolForge

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Related Compounds

4-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)benzamide;2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide;2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 159088662
4-acetamido-2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)benzamide;2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide;2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-methyl-4-(trifluoromethyl)benzamide
CID 160172149
3-acetamido-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;3-benzamido-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 161767633
2-chloro-N-(4-chloro-3-(1,6-naphthyridin-5-yl)phenyl)-4-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)benzamide
CID 90117764
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90117766
2-chloro-N-(4-chloro-3-(1,6-naphthyridin-2-yl)phenyl)-4-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)benzamide
CID 90117894
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90117895
N-(4-chloro-3-(1,6-naphthyridin-5-yl)phenyl)-4-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)benzamide
CID 90117917
2-chloro-N-(4-chloro-3-(isoquinolin-1-yl)phenyl)-4-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118055
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazetidin-2-yl)benzamide
CID 90129767
N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90129769
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
CID 90129817

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide (CID 157437521) is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1Cl.O=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1.
What is the InChIKey of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The InChIKey is BRGYQHKKTZEZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4S.2C25H20ClN3O4S.C24H19ClN4O4S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-15-34-11-12-35(30,32)33;26-22-11-8-19(15-21(22)24-12-7-17-3-1-2-4-23(17)28-24)27-25(30)18-5-9-20(10-6-18)29-16-33-13-14-34(29,31)32;26-23-10-7-19(15-22(23)24-21-4-2-1-3-17(21)11-12-27-24)28-25(30)18-5-8-20(9-6-18)29-16-33-13-14-34(29,31)32;25-21-8-5-17(14-20(21)23-19-2-1-10-26-22(19)9-11-27-23)28-24(30)16-3-6-18(7-4-16)29-15-33-12-13-34(29,31)32/h1-10,13-14H,11-12,15H2,(H,29,31);1-12,15H,13-14,16H2,(H,27,30);1-12,15H,13-14,16H2,(H,28,30);1-11,14H,12-13,15H2,(H,28,30).
What are the key properties of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide has a molecular weight of 2011.32 g/mol, XLogP of 19.77, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide is sourced from PubChem (CID 157437521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).