N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide

C21H22BrClN2O4S — CID 19256413

IUPACN-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NC(C(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrClN2O4S/c22-16-7-5-15(6-8-16)19(26)24-20(21(27)25-13-3-1-2-4-14-25)30(28,29)18-11-9-17(23)10-12-18/h5-12,20H,1-4,13-14H2,(H,24,26)
InChIKeyJABKSPXGKSPCQD-UHFFFAOYSA-N
MW513.84 g/mol
LogP4.03
Rot. Bonds5

About N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide

N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide (PubChem CID 19256413) has the molecular formula C21H22BrClN2O4S and a molecular weight of 513.84 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide
PubChem CID19256413
Molecular FormulaC21H22BrClN2O4S
Molecular Weight513.84 g/mol
Exact Mass512.02
IUPAC NameN-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide
SMILESO=C(NC(C(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrClN2O4S/c22-16-7-5-15(6-8-16)19(26)24-20(21(27)25-13-3-1-2-4-14-25)30(28,29)18-11-9-17(23)10-12-18/h5-12,20H,1-4,13-14H2,(H,24,26)
InChIKeyJABKSPXGKSPCQD-UHFFFAOYSA-N
XLogP4.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
CID 41201724
N-[(1S)-2-(4-butanoylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-4-chlorobenzamide
CID 51858184
N-[(1R)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 51858041
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3-methylbenzamide
CID 51858091
N-[(1R)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173533
4-chloro-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 110286769
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 51857965
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 98173504
N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 98173237
4-bromo-N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 34256272

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide?
The IUPAC name of N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide (CID 19256413) is N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide is O=C(NC(C(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide?
The InChIKey is JABKSPXGKSPCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN2O4S/c22-16-7-5-15(6-8-16)19(26)24-20(21(27)25-13-3-1-2-4-14-25)30(28,29)18-11-9-17(23)10-12-18/h5-12,20H,1-4,13-14H2,(H,24,26).
What are the key properties of N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide?
N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide has a molecular weight of 513.84 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-1-(4-chlorophenyl)sulfonyl-2-oxoethyl]-4-bromobenzamide is sourced from PubChem (CID 19256413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).