N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

C24H26F4N2O3S — CID 176848621

IUPACN-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccc(C(F)F)cc2-c2c(F)cccc2F)CC1
InChIInChI=1S/C24H26F4N2O3S/c1-34(32,33)29-15-4-3-10-30(11-9-15)24(31)19-13-17(19)16-8-7-14(23(27)28)12-18(16)22-20(25)5-2-6-21(22)26/h2,5-8,12,15,17,19,23,29H,3-4,9-11,13H2,1H3/t15-,17-,19+/m0/s1
InChIKeyYPTUYDYTIOXWQT-VDZJLULYSA-N
MW498.54 g/mol
LogP4.60
Rot. Bonds6

About N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176848621) has the molecular formula C24H26F4N2O3S and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176848621
Molecular FormulaC24H26F4N2O3S
Molecular Weight498.54 g/mol
Exact Mass498.16
IUPAC NameN-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccc(C(F)F)cc2-c2c(F)cccc2F)CC1
InChIInChI=1S/C24H26F4N2O3S/c1-34(32,33)29-15-4-3-10-30(11-9-15)24(31)19-13-17(19)16-8-7-14(23(27)28)12-18(16)22-20(25)5-2-6-21(22)26/h2,5-8,12,15,17,19,23,29H,3-4,9-11,13H2,1H3/t15-,17-,19+/m0/s1
InChIKeyYPTUYDYTIOXWQT-VDZJLULYSA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176848621) is N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccc(C(F)F)cc2-c2c(F)cccc2F)CC1.
What is the InChIKey of N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is YPTUYDYTIOXWQT-VDZJLULYSA-N. The full InChI is InChI=1S/C24H26F4N2O3S/c1-34(32,33)29-15-4-3-10-30(11-9-15)24(31)19-13-17(19)16-8-7-14(23(27)28)12-18(16)22-20(25)5-2-6-21(22)26/h2,5-8,12,15,17,19,23,29H,3-4,9-11,13H2,1H3/t15-,17-,19+/m0/s1.
What are the key properties of N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 498.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176848621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).