4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide

C24H25ClF3N3O4S — CID 11649620

IUPAC4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H25ClF3N3O4S/c25-18-5-9-20(10-6-18)36(34,35)31(21-13-17(24(26,27)28)11-12-29-23(21)33)14-15-1-3-16(4-2-15)22(32)30-19-7-8-19/h1-6,9-10,17,19,21H,7-8,11-14H2,(H,29,33)(H,30,32)
InChIKeyWVTRPWCJXUGFFA-UHFFFAOYSA-N
MW544.00 g/mol
LogP3.88
Rot. Bonds7

About 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide

4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide (PubChem CID 11649620) has the molecular formula C24H25ClF3N3O4S and a molecular weight of 544.00 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
PubChem CID11649620
Molecular FormulaC24H25ClF3N3O4S
Molecular Weight544.00 g/mol
Exact Mass543.12
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H25ClF3N3O4S/c25-18-5-9-20(10-6-18)36(34,35)31(21-13-17(24(26,27)28)11-12-29-23(21)33)14-15-1-3-16(4-2-15)22(32)30-19-7-8-19/h1-6,9-10,17,19,21H,7-8,11-14H2,(H,29,33)(H,30,32)
InChIKeyWVTRPWCJXUGFFA-UHFFFAOYSA-N
XLogP3.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide (CID 11649620) is 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide?
The InChIKey is WVTRPWCJXUGFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O4S/c25-18-5-9-20(10-6-18)36(34,35)31(21-13-17(24(26,27)28)11-12-29-23(21)33)14-15-1-3-16(4-2-15)22(32)30-19-7-8-19/h1-6,9-10,17,19,21H,7-8,11-14H2,(H,29,33)(H,30,32).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide has a molecular weight of 544.00 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[2-oxo-5-(trifluoromethyl)azepan-3-yl]amino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 11649620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).