5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide

C23H29ClN2O3S — CID 92882514

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C23H29ClN2O3S/c1-18(11-12-19-9-5-4-6-10-19)25-23(27)21-17-20(13-14-22(21)24)30(28,29)26-15-7-2-3-8-16-26/h4-6,9-10,13-14,17-18H,2-3,7-8,11-12,15-16H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyROARHOZMJLDNMG-SFHVURJKSA-N
MW449.02 g/mol
LogP4.66
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide

5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide (PubChem CID 92882514) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
PubChem CID92882514
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C23H29ClN2O3S/c1-18(11-12-19-9-5-4-6-10-19)25-23(27)21-17-20(13-14-22(21)24)30(28,29)26-15-7-2-3-8-16-26/h4-6,9-10,13-14,17-18H,2-3,7-8,11-12,15-16H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyROARHOZMJLDNMG-SFHVURJKSA-N
XLogP4.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 43882561
2-chloro-5-morpholin-4-ylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 35728362
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 51904194
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 99968948
2-fluoro-5-morpholin-4-ylsulfonyl-N-(4-phenylbutan-2-yl)benzamide
CID 46522182
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(4-phenylbutan-2-yl)benzamide
CID 43882575
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 28590537
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide (CID 92882514) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide is C[C@@H](CCc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide?
The InChIKey is ROARHOZMJLDNMG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-18(11-12-19-9-5-4-6-10-19)25-23(27)21-17-20(13-14-22(21)24)30(28,29)26-15-7-2-3-8-16-26/h4-6,9-10,13-14,17-18H,2-3,7-8,11-12,15-16H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide has a molecular weight of 449.02 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 92882514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).