3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide

C22H34N2O4S — CID 112816421

IUPAC3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide
SMILESCCC1CCC(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C22H34N2O4S/c1-3-17-8-11-19(12-9-17)23-22(25)18-10-13-20(28-2)21(16-18)29(26,27)24-14-6-4-5-7-15-24/h10,13,16-17,19H,3-9,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyYKAINCJRQAKVIV-UHFFFAOYSA-N
MW422.59 g/mol
LogP3.96
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide

3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide (PubChem CID 112816421) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide
PubChem CID112816421
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide
SMILESCCC1CCC(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C22H34N2O4S/c1-3-17-8-11-19(12-9-17)23-22(25)18-10-13-20(28-2)21(16-18)29(26,27)24-14-6-4-5-7-15-24/h10,13,16-17,19H,3-9,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyYKAINCJRQAKVIV-UHFFFAOYSA-N
XLogP3.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-methoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426236
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
N-[3-(cyclopropylmethoxy)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18120867
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 55654809
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 119522835
4-methoxy-N-(2-methylpentan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 49366498
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide (CID 112816421) is 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide is CCC1CCC(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide?
The InChIKey is YKAINCJRQAKVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-3-17-8-11-19(12-9-17)23-22(25)18-10-13-20(28-2)21(16-18)29(26,27)24-14-6-4-5-7-15-24/h10,13,16-17,19H,3-9,11-12,14-15H2,1-2H3,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide?
3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide has a molecular weight of 422.59 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide is sourced from PubChem (CID 112816421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).