[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone

C21H32N2O4S — CID 55654809

IUPAC[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C21H32N2O4S/c1-3-17-9-8-12-22(16-17)21(24)18-10-11-19(27-2)20(15-18)28(25,26)23-13-6-4-5-7-14-23/h10-11,15,17H,3-9,12-14,16H2,1-2H3
InChIKeyTYEVSULNHCRMIC-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.52
Rot. Bonds5

About [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone

[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone (PubChem CID 55654809) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone
PubChem CID55654809
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C21H32N2O4S/c1-3-17-9-8-12-22(16-17)21(24)18-10-11-19(27-2)20(15-18)28(25,26)23-13-6-4-5-7-14-23/h10-11,15,17H,3-9,12-14,16H2,1-2H3
InChIKeyTYEVSULNHCRMIC-UHFFFAOYSA-N
XLogP3.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396993
[3-(1-aminoethyl)piperidin-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 119594892
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 42924927
3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide
CID 112816421
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 46669710
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 95285624
N-cyclohexyl-N-ethyl-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18156104
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone
CID 9296611
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
(3-ethylpiperidin-1-yl)-[4-methoxy-3-(tetrazol-1-yl)phenyl]methanone
CID 75501375

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone (CID 55654809) is [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone is CCC1CCCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone?
The InChIKey is TYEVSULNHCRMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-3-17-9-8-12-22(16-17)21(24)18-10-11-19(27-2)20(15-18)28(25,26)23-13-6-4-5-7-14-23/h10-11,15,17H,3-9,12-14,16H2,1-2H3.
What are the key properties of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone?
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone has a molecular weight of 408.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(3-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 55654809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).