3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide

C21H32N2O3S — CID 9003730

IUPAC3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H32N2O3S/c1-17-12-13-18(21(24)22-19-10-6-2-3-7-11-19)16-20(17)27(25,26)23-14-8-4-5-9-15-23/h12-13,16,19H,2-11,14-15H2,1H3,(H,22,24)
InChIKeyQEAXUHKIKUJGPV-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.01
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide

3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide (PubChem CID 9003730) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
PubChem CID9003730
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H32N2O3S/c1-17-12-13-18(21(24)22-19-10-6-2-3-7-11-19)16-20(17)27(25,26)23-14-8-4-5-9-15-23/h12-13,16,19H,2-11,14-15H2,1H3,(H,22,24)
InChIKeyQEAXUHKIKUJGPV-UHFFFAOYSA-N
XLogP4.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
N-cyclopropyl-4-methyl-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 47047657
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7126622
N-cyclopentyl-4-pyrrolidin-1-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46349079
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7186323
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2963677
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 40635286
N-cyclopropyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 27005624
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 119563638

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide (CID 9003730) is 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide?
The InChIKey is QEAXUHKIKUJGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-17-12-13-18(21(24)22-19-10-6-2-3-7-11-19)16-20(17)27(25,26)23-14-8-4-5-9-15-23/h12-13,16,19H,2-11,14-15H2,1H3,(H,22,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide?
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide has a molecular weight of 392.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide is sourced from PubChem (CID 9003730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).