4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide

C21H25FN2O3S — CID 4782446

IUPAC4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-23(16-17-7-6-8-19(22)15-17)21(25)18-9-11-20(12-10-18)28(26,27)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3
InChIKeyZQDFQXVUMZMLRS-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.66
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide

4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide (PubChem CID 4782446) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
PubChem CID4782446
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-23(16-17-7-6-8-19(22)15-17)21(25)18-9-11-20(12-10-18)28(26,27)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3
InChIKeyZQDFQXVUMZMLRS-UHFFFAOYSA-N
XLogP3.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide (CID 4782446) is 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide is CN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
The InChIKey is ZQDFQXVUMZMLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-23(16-17-7-6-8-19(22)15-17)21(25)18-9-11-20(12-10-18)28(26,27)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide?
4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide has a molecular weight of 404.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 4782446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).