5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide

C24H28F2N2O4S — CID 112817187

IUPAC5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(Cc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C24H28F2N2O4S/c1-32-23-11-10-20(33(30,31)27-12-4-2-3-5-13-27)15-21(23)24(29)28(19-8-9-19)16-17-6-7-18(25)14-22(17)26/h6-7,10-11,14-15,19H,2-5,8-9,12-13,16H2,1H3
InChIKeyYGIMCFSOJKLFTK-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.34
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide

5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide (PubChem CID 112817187) has the molecular formula C24H28F2N2O4S and a molecular weight of 478.56 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide
PubChem CID112817187
Molecular FormulaC24H28F2N2O4S
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(Cc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C24H28F2N2O4S/c1-32-23-11-10-20(33(30,31)27-12-4-2-3-5-13-27)15-21(23)24(29)28(19-8-9-19)16-17-6-7-18(25)14-22(17)26/h6-7,10-11,14-15,19H,2-5,8-9,12-13,16H2,1H3
InChIKeyYGIMCFSOJKLFTK-UHFFFAOYSA-N
XLogP4.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide (CID 112817187) is 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(Cc1ccc(F)cc1F)C1CC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide?
The InChIKey is YGIMCFSOJKLFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O4S/c1-32-23-11-10-20(33(30,31)27-12-4-2-3-5-13-27)15-21(23)24(29)28(19-8-9-19)16-17-6-7-18(25)14-22(17)26/h6-7,10-11,14-15,19H,2-5,8-9,12-13,16H2,1H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide?
5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide has a molecular weight of 478.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 112817187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).