5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide

C24H32N2O6S — CID 24817034

IUPAC5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC
InChIInChI=1S/C24H32N2O6S/c1-25(17-18-9-11-22(31-3)23(15-18)32-4)24(27)20-16-19(10-12-21(20)30-2)33(28,29)26-13-7-5-6-8-14-26/h9-12,15-16H,5-8,13-14,17H2,1-4H3
InChIKeyJIXWYWFMELSWPW-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.55
Rot. Bonds8

About 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide (PubChem CID 24817034) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
PubChem CID24817034
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC
InChIInChI=1S/C24H32N2O6S/c1-25(17-18-9-11-22(31-3)23(15-18)32-4)24(27)20-16-19(10-12-21(20)30-2)33(28,29)26-13-7-5-6-8-14-26/h9-12,15-16H,5-8,13-14,17H2,1-4H3
InChIKeyJIXWYWFMELSWPW-UHFFFAOYSA-N
XLogP3.55
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(2-methylpropyl)benzamide
CID 134005830
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzamide
CID 18109821
N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 29458992
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
CID 31145350
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 26594403
1-(3,4-dimethoxyphenyl)sulfonyl-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 30856966
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199
5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methoxybenzamide
CID 112817196
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide (CID 24817034) is 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide is COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide?
The InChIKey is JIXWYWFMELSWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-25(17-18-9-11-22(31-3)23(15-18)32-4)24(27)20-16-19(10-12-21(20)30-2)33(28,29)26-13-7-5-6-8-14-26/h9-12,15-16H,5-8,13-14,17H2,1-4H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide has a molecular weight of 476.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 24817034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).