[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

C19H30N3O4S+ — CID 7964116

IUPAC[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CC[NH+](C)CC1
InChIInChI=1S/C19H29N3O4S/c1-20-11-13-21(14-12-20)19(23)17-15-16(7-8-18(17)26-2)27(24,25)22-9-5-3-4-6-10-22/h7-8,15H,3-6,9-14H2,1-2H3/p+1
InChIKeyVJERNTWAHNNMQD-UHFFFAOYSA-O
MW396.53 g/mol
LogP0.23
Rot. Bonds4

About [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 7964116) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID7964116
Molecular FormulaC19H30N3O4S+
Molecular Weight396.53 g/mol
Exact Mass396.20
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CC[NH+](C)CC1
InChIInChI=1S/C19H29N3O4S/c1-20-11-13-21(14-12-20)19(23)17-15-16(7-8-18(17)26-2)27(24,25)22-9-5-3-4-6-10-22/h7-8,15H,3-6,9-14H2,1-2H3/p+1
InChIKeyVJERNTWAHNNMQD-UHFFFAOYSA-O
XLogP0.23
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56544019
1-[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]piperidine-4-carboxamide
CID 28591148
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 35436399
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55385243

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 7964116) is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CC[NH+](C)CC1.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is VJERNTWAHNNMQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O4S/c1-20-11-13-21(14-12-20)19(23)17-15-16(7-8-18(17)26-2)27(24,25)22-9-5-3-4-6-10-22/h7-8,15H,3-6,9-14H2,1-2H3/p+1.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 396.53 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7964116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).