3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide

C23H29ClN2O5S — CID 94026864

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC
InChIInChI=1S/C23H29ClN2O5S/c1-16(17-9-11-20(30-2)21(14-17)31-3)25-23(27)18-8-10-19(24)22(15-18)32(28,29)26-12-6-4-5-7-13-26/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyZKUXLMAKNPTWSL-INIZCTEOSA-N
MW481.01 g/mol
LogP4.41
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 94026864) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID94026864
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC
InChIInChI=1S/C23H29ClN2O5S/c1-16(17-9-11-20(30-2)21(14-17)31-3)25-23(27)18-8-10-19(24)22(15-18)32(28,29)26-12-6-4-5-7-13-26/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyZKUXLMAKNPTWSL-INIZCTEOSA-N
XLogP4.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
CID 132674694
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CID 26883024
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
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CID 28557782
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312
3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 132617871
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 94026864) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is ZKUXLMAKNPTWSL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-16(17-9-11-20(30-2)21(14-17)31-3)25-23(27)18-8-10-19(24)22(15-18)32(28,29)26-12-6-4-5-7-13-26/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,25,27)/t16-/m0/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 481.01 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 94026864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).