[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone

C20H30N2O4S — CID 51525680

IUPAC[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C20H30N2O4S/c1-16-8-7-11-21(15-16)20(23)18-14-17(9-10-19(18)26-2)27(24,25)22-12-5-3-4-6-13-22/h9-10,14,16H,3-8,11-13,15H2,1-2H3/t16-/m0/s1
InChIKeyTYDYVWVJQWODAH-INIZCTEOSA-N
MW394.54 g/mol
LogP3.13
Rot. Bonds4

About [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 51525680) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID51525680
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C20H30N2O4S/c1-16-8-7-11-21(15-16)20(23)18-14-17(9-10-19(18)26-2)27(24,25)22-12-5-3-4-6-13-22/h9-10,14,16H,3-8,11-13,15H2,1-2H3/t16-/m0/s1
InChIKeyTYDYVWVJQWODAH-INIZCTEOSA-N
XLogP3.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 23961089
1-[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]piperidine-4-carboxamide
CID 28591148
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56544019
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 42975014
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
(3,5-dimethylpiperidin-1-yl)-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 51197836
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 9489943
[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 99969007
2-methoxy-5-(4-methylpiperidin-1-yl)sulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 28591285
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 35436399

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 51525680) is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC[C@H](C)C1.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is TYDYVWVJQWODAH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-16-8-7-11-21(15-16)20(23)18-14-17(9-10-19(18)26-2)27(24,25)22-12-5-3-4-6-13-22/h9-10,14,16H,3-8,11-13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 394.54 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 51525680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).