[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

C22H33N3O6S2 — CID 55385243

IUPAC[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H33N3O6S2/c1-31-21-7-6-19(33(29,30)25-9-4-2-3-5-10-25)16-20(21)22(26)24-13-11-23(12-14-24)18-8-15-32(27,28)17-18/h6-7,16,18H,2-5,8-15,17H2,1H3
InChIKeyDIPMZRCOPMRILJ-UHFFFAOYSA-N
MW499.66 g/mol
LogP1.20
Rot. Bonds5

About [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 55385243) has the molecular formula C22H33N3O6S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
PubChem CID55385243
Molecular FormulaC22H33N3O6S2
Molecular Weight499.66 g/mol
Exact Mass499.18
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H33N3O6S2/c1-31-21-7-6-19(33(29,30)25-9-4-2-3-5-10-25)16-20(21)22(26)24-13-11-23(12-14-24)18-8-15-32(27,28)17-18/h6-7,16,18H,2-5,8-15,17H2,1H3
InChIKeyDIPMZRCOPMRILJ-UHFFFAOYSA-N
XLogP1.20
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

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]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56544019
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55385020
5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
CID 24978947
[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
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 55385243) is [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is DIPMZRCOPMRILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S2/c1-31-21-7-6-19(33(29,30)25-9-4-2-3-5-10-25)16-20(21)22(26)24-13-11-23(12-14-24)18-8-15-32(27,28)17-18/h6-7,16,18H,2-5,8-15,17H2,1H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 499.66 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55385243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).