5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide

C20H26N2O4S2 — CID 7965339

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1cccs1
InChIInChI=1S/C20H26N2O4S2/c1-21(15-16-8-7-13-27-16)20(23)18-14-17(9-10-19(18)26-2)28(24,25)22-11-5-3-4-6-12-22/h7-10,13-14H,3-6,11-12,15H2,1-2H3
InChIKeyMOGMURNLKNMUSZ-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.59
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 7965339) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
PubChem CID7965339
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1cccs1
InChIInChI=1S/C20H26N2O4S2/c1-21(15-16-8-7-13-27-16)20(23)18-14-17(9-10-19(18)26-2)28(24,25)22-11-5-3-4-6-12-22/h7-10,13-14H,3-6,11-12,15H2,1-2H3
InChIKeyMOGMURNLKNMUSZ-UHFFFAOYSA-N
XLogP3.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide (CID 7965339) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1cccs1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is MOGMURNLKNMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-21(15-16-8-7-13-27-16)20(23)18-14-17(9-10-19(18)26-2)28(24,25)22-11-5-3-4-6-12-22/h7-10,13-14H,3-6,11-12,15H2,1-2H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 422.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 7965339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).