3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide

C20H28ClN3O4S — CID 97076654

IUPAC3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide
SMILESNC(=O)[C@@H]1CCC[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C20H28ClN3O4S/c21-17-9-8-15(20(26)23-16-7-5-6-14(12-16)19(22)25)13-18(17)29(27,28)24-10-3-1-2-4-11-24/h8-9,13-14,16H,1-7,10-12H2,(H2,22,25)(H,23,26)/t14-,16-/m1/s1
InChIKeyJUYIEPNBQSSMCH-GDBMZVCRSA-N
MW441.98 g/mol
LogP2.68
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide

3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide (PubChem CID 97076654) has the molecular formula C20H28ClN3O4S and a molecular weight of 441.98 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide
PubChem CID97076654
Molecular FormulaC20H28ClN3O4S
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide
SMILESNC(=O)[C@@H]1CCC[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C20H28ClN3O4S/c21-17-9-8-15(20(26)23-16-7-5-6-14(12-16)19(22)25)13-18(17)29(27,28)24-10-3-1-2-4-11-24/h8-9,13-14,16H,1-7,10-12H2,(H2,22,25)(H,23,26)/t14-,16-/m1/s1
InChIKeyJUYIEPNBQSSMCH-GDBMZVCRSA-N
XLogP2.68
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 21174681
4-chloro-3-piperidin-1-ylsulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 9264502
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N-cyclopentyl-4-pyrrolidin-1-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46349079
N-cyclopropyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 27005624
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
4-chloro-N-cyclohexyl-3-methylsulfonylbenzamide
CID 17456227

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide (CID 97076654) is 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide is NC(=O)[C@@H]1CCC[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide?
The InChIKey is JUYIEPNBQSSMCH-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H28ClN3O4S/c21-17-9-8-15(20(26)23-16-7-5-6-14(12-16)19(22)25)13-18(17)29(27,28)24-10-3-1-2-4-11-24/h8-9,13-14,16H,1-7,10-12H2,(H2,22,25)(H,23,26)/t14-,16-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide?
3-(azepan-1-ylsulfonyl)-N-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide has a molecular weight of 441.98 g/mol, XLogP of 2.68, 5 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-[(1R,3R)-3-carbamoylcyclohexyl]-4-chlorobenzamide is sourced from PubChem (CID 97076654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).