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

C23H26F2N2O3S — CID 176848445

IUPACN-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H26F2N2O3S/c1-31(29,30)26-16-5-4-11-27(12-10-16)23(28)21-14-20(21)18-7-3-2-6-17(18)19-9-8-15(24)13-22(19)25/h2-3,6-9,13,16,20-21,26H,4-5,10-12,14H2,1H3/t16-,20+,21-/m1/s1
InChIKeyMODBAKCVVZZOLK-TYCQWZJGSA-N
MW448.54 g/mol
LogP3.67
Rot. Bonds5

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

N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176848445) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176848445
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC NameN-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H26F2N2O3S/c1-31(29,30)26-16-5-4-11-27(12-10-16)23(28)21-14-20(21)18-7-3-2-6-17(18)19-9-8-15(24)13-22(19)25/h2-3,6-9,13,16,20-21,26H,4-5,10-12,14H2,1H3/t16-,20+,21-/m1/s1
InChIKeyMODBAKCVVZZOLK-TYCQWZJGSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848956
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848850
N-[1-[2-[2-(2,6-difluorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848260
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848621
N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848764
N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848898
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
N-[1-[2-(4-methoxy-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849181
N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849049

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176848445) is N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is MODBAKCVVZZOLK-TYCQWZJGSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-31(29,30)26-16-5-4-11-27(12-10-16)23(28)21-14-20(21)18-7-3-2-6-17(18)19-9-8-15(24)13-22(19)25/h2-3,6-9,13,16,20-21,26H,4-5,10-12,14H2,1H3/t16-,20+,21-/m1/s1.
What are the key properties of N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176848445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).