N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide

C24H21Cl2FN4O4S — CID 90130519

IUPACN-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)c(F)c2)S1(=O)=O
InChIInChI=1S/C24H21Cl2FN4O4S/c1-30-10-3-11-31(36(30,34)35)18-7-8-19(21(27)14-18)24(33)28-17-6-9-20(26)22(13-17)29-23(32)15-4-2-5-16(25)12-15/h2,4-9,12-14H,3,10-11H2,1H3,(H,28,33)(H,29,32)
InChIKeyMKSNYEQAIWJFJD-UHFFFAOYSA-N
MW551.43 g/mol
LogP5.02
Rot. Bonds5

About N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide

N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide (PubChem CID 90130519) has the molecular formula C24H21Cl2FN4O4S and a molecular weight of 551.43 g/mol. Its IUPAC name is N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
PubChem CID90130519
Molecular FormulaC24H21Cl2FN4O4S
Molecular Weight551.43 g/mol
Exact Mass550.06
IUPAC NameN-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)c(F)c2)S1(=O)=O
InChIInChI=1S/C24H21Cl2FN4O4S/c1-30-10-3-11-31(36(30,34)35)18-7-8-19(21(27)14-18)24(33)28-17-6-9-20(26)22(13-17)29-23(32)15-4-2-5-16(25)12-15/h2,4-9,12-14H,3,10-11H2,1H3,(H,28,33)(H,29,32)
InChIKeyMKSNYEQAIWJFJD-UHFFFAOYSA-N
XLogP5.02
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-benzamido-4-chlorophenyl)-2-chloro-4-(1,1-dioxothiazinan-2-yl)benzamide;N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide;N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide;N-[2-chloro-5-[[4-(1,1-dioxothiazinan-2-yl)benzoyl]amino]phenyl]pyridine-3-carboxamide
CID 159030255
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 148620198
3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide
CID 90130427
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
N-(3-benzamidophenyl)-2-methyl-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130522
N-(3-benzamido-4-chlorophenyl)-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621473
2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
CID 90129900
N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazetidin-2-yl)-2-methylbenzamide
CID 90129924
2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 118463198
3-chloro-N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482859
3-chloro-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505513
3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide
CID 118466518

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide (CID 90130519) is N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide is CN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)c(F)c2)S1(=O)=O.
What is the InChIKey of N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The InChIKey is MKSNYEQAIWJFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O4S/c1-30-10-3-11-31(36(30,34)35)18-7-8-19(21(27)14-18)24(33)28-17-6-9-20(26)22(13-17)29-23(32)15-4-2-5-16(25)12-15/h2,4-9,12-14H,3,10-11H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide has a molecular weight of 551.43 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide is sourced from PubChem (CID 90130519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).