3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide

C24H30ClN3O4S — CID 41032131

IUPAC3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H30ClN3O4S/c1-3-17(2)26-24(30)19-10-6-7-11-21(19)27-23(29)18-12-13-20(25)22(16-18)33(31,32)28-14-8-4-5-9-15-28/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,26,30)(H,27,29)/t17-/m1/s1
InChIKeyGUWVLERSPYPYGM-QGZVFWFLSA-N
MW492.04 g/mol
LogP4.69
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide

3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide (PubChem CID 41032131) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide
PubChem CID41032131
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H30ClN3O4S/c1-3-17(2)26-24(30)19-10-6-7-11-21(19)27-23(29)18-12-13-20(25)22(16-18)33(31,32)28-14-8-4-5-9-15-28/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,26,30)(H,27,29)/t17-/m1/s1
InChIKeyGUWVLERSPYPYGM-QGZVFWFLSA-N
XLogP4.69
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide
CID 51960183
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
N-[(2S)-butan-2-yl]-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 41454477
5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide
CID 43882697
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18166551
2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
CID 1316696
N-[(2R)-butan-2-yl]-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]benzamide
CID 26706280
N-[(2S)-butan-2-yl]-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzamide
CID 26706203
N-(2-benzylphenyl)-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3247627
4-chloro-3-piperidin-1-ylsulfonyl-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46427584
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide (CID 41032131) is 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide?
The InChIKey is GUWVLERSPYPYGM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-3-17(2)26-24(30)19-10-6-7-11-21(19)27-23(29)18-12-13-20(25)22(16-18)33(31,32)28-14-8-4-5-9-15-28/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,26,30)(H,27,29)/t17-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide?
3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide has a molecular weight of 492.04 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 41032131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).