N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)

C85H76Cl4N12O16S4 — CID 157179198

IUPACN-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)
SMILESCc1ccc(-c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc2Cl)nc1.Cc1ccc(-c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc2Cl)nc1.Nc1cccc2c(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)cccc12.O=C(Nc1ccc(Cl)c(-c2ccc(Cl)cn2)c1)c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/2C22H20ClN3O4S.C21H17Cl2N3O4S.C20H19N3O4S/c2*1-15-2-9-21(24-13-15)19-12-17(5-8-20(19)23)25-22(27)16-3-6-18(7-4-16)26-10-11-30-14-31(26,28)29;22-15-3-8-20(24-12-15)18-11-16(4-7-19(18)23)25-21(27)14-1-5-17(6-2-14)26-9-10-30-13-31(26,28)29;21-18-5-1-4-17-16(18)3-2-6-19(17)22-20(24)14-7-9-15(10-8-14)23-11-12-27-13-28(23,25)26/h2*2-9,12-13H,10-11,14H2,1H3,(H,25,27);1-8,11-12H,9-10,13H2,(H,25,27);1-10H,11-13,21H2,(H,22,24)
InChIKeyAOJJAUNHJBAPFZ-UHFFFAOYSA-N
MW1791.69 g/mol
LogP15.40
Rot. Bonds15

About N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)

N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide) (PubChem CID 157179198) has the molecular formula C85H76Cl4N12O16S4 and a molecular weight of 1791.69 g/mol. Its IUPAC name is N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide).

Molecular Properties

Compound NameN-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)
PubChem CID157179198
Molecular FormulaC85H76Cl4N12O16S4
Molecular Weight1791.69 g/mol
Exact Mass1788.31
IUPAC NameN-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)
SMILESCc1ccc(-c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc2Cl)nc1.Cc1ccc(-c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc2Cl)nc1.Nc1cccc2c(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)cccc12.O=C(Nc1ccc(Cl)c(-c2ccc(Cl)cn2)c1)c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/2C22H20ClN3O4S.C21H17Cl2N3O4S.C20H19N3O4S/c2*1-15-2-9-21(24-13-15)19-12-17(5-8-20(19)23)25-22(27)16-3-6-18(7-4-16)26-10-11-30-14-31(26,28)29;22-15-3-8-20(24-12-15)18-11-16(4-7-19(18)23)25-21(27)14-1-5-17(6-2-14)26-9-10-30-13-31(26,28)29;21-18-5-1-4-17-16(18)3-2-6-19(17)22-20(24)14-7-9-15(10-8-14)23-11-12-27-13-28(23,25)26/h2*2-9,12-13H,10-11,14H2,1H3,(H,25,27);1-8,11-12H,9-10,13H2,(H,25,27);1-10H,11-13,21H2,(H,22,24)
InChIKeyAOJJAUNHJBAPFZ-UHFFFAOYSA-N
XLogP15.40
TPSA367.53 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.69
LogP ≤ 515.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide) with MolForge

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Related Compounds

N-(4-chloro-3-(1,6-naphthyridin-5-yl)phenyl)-4-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
CID 90117836
N-(4-chloro-3-(isoquinolin-1-yl)phenyl)-4-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
CID 90129841
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 144621354
N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide
CID 68217682
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-2-yl)phenyl)-4-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)benzamide
CID 90117894
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-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129840
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
CID 90129846
N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 90129960

Frequently Asked Questions

What is the IUPAC name of N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)?
The IUPAC name of N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide) (CID 157179198) is N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide).
What is the SMILES notation for N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)?
The canonical SMILES for N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide) is Cc1ccc(-c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc2Cl)nc1.Cc1ccc(-c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc2Cl)nc1.Nc1cccc2c(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)cccc12.O=C(Nc1ccc(Cl)c(-c2ccc(Cl)cn2)c1)c1ccc(N2CCOCS2(=O)=O)cc1.
What is the InChIKey of N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)?
The InChIKey is AOJJAUNHJBAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20ClN3O4S.C21H17Cl2N3O4S.C20H19N3O4S/c2*1-15-2-9-21(24-13-15)19-12-17(5-8-20(19)23)25-22(27)16-3-6-18(7-4-16)26-10-11-30-14-31(26,28)29;22-15-3-8-20(24-12-15)18-11-16(4-7-19(18)23)25-21(27)14-1-5-17(6-2-14)26-9-10-30-13-31(26,28)29;21-18-5-1-4-17-16(18)3-2-6-19(17)22-20(24)14-7-9-15(10-8-14)23-11-12-27-13-28(23,25)26/h2*2-9,12-13H,10-11,14H2,1H3,(H,25,27);1-8,11-12H,9-10,13H2,(H,25,27);1-10H,11-13,21H2,(H,22,24).
What are the key properties of N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide)?
N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide) has a molecular weight of 1791.69 g/mol, XLogP of 15.40, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminonaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[4-chloro-3-(5-chloro-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;bis(N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide) is sourced from PubChem (CID 157179198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).