N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide

C19H18ClF2N3O4S — CID 118229977

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide
SMILESCN1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1=O
InChIInChI=1S/C19H18ClF2N3O4S/c1-24-7-2-8-25(11-18(24)26)30(28,29)17-9-12(3-5-16(17)22)19(27)23-13-4-6-15(21)14(20)10-13/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,27)
InChIKeyGMGVSKDHJUPWHA-UHFFFAOYSA-N
MW457.89 g/mol
LogP2.72
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide (PubChem CID 118229977) has the molecular formula C19H18ClF2N3O4S and a molecular weight of 457.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide
PubChem CID118229977
Molecular FormulaC19H18ClF2N3O4S
Molecular Weight457.89 g/mol
Exact Mass457.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide
SMILESCN1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1=O
InChIInChI=1S/C19H18ClF2N3O4S/c1-24-7-2-8-25(11-18(24)26)30(28,29)17-9-12(3-5-16(17)22)19(27)23-13-4-6-15(21)14(20)10-13/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,27)
InChIKeyGMGVSKDHJUPWHA-UHFFFAOYSA-N
XLogP2.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[N-(4-chlorobenzyl)-N-(phenylsulfonyl)glycyl]amino}benzamide
CID 1020207
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methylphenyl)benzamide
CID 1521223
3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-fluorophenyl)benzamide
CID 2704881
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide
CID 54580714
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-1,4-oxazepan-4-yl)sulfonyl]benzamide
CID 118222085
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118229937
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118229941
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
CID 118229963
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-3-methylazepan-1-yl)sulfonylbenzamide
CID 118229965
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
CID 118229969
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[[(6R)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]benzamide
CID 118229970
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzamide
CID 118229994

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide (CID 118229977) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide is CN1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide?
The InChIKey is GMGVSKDHJUPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O4S/c1-24-7-2-8-25(11-18(24)26)30(28,29)17-9-12(3-5-16(17)22)19(27)23-13-4-6-15(21)14(20)10-13/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide has a molecular weight of 457.89 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide is sourced from PubChem (CID 118229977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).