N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide

C23H26F2N2O4S — CID 176848813

IUPACN-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide
SMILESC[C@H]1COCC(NS(C)(=O)=O)CN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C23H26F2N2O4S/c1-14-12-31-13-15(26-32(2,29)30)11-27(14)23(28)19-10-18(19)16-6-3-4-7-17(16)22-20(24)8-5-9-21(22)25/h3-9,14-15,18-19,26H,10-13H2,1-2H3/t14-,15?,18-,19+/m0/s1
InChIKeyLAONAWKOSDCSSH-SHPUBPCLSA-N
MW464.53 g/mol
LogP2.90
Rot. Bonds5

About N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide

N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide (PubChem CID 176848813) has the molecular formula C23H26F2N2O4S and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide
PubChem CID176848813
Molecular FormulaC23H26F2N2O4S
Molecular Weight464.53 g/mol
Exact Mass464.16
IUPAC NameN-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide
SMILESC[C@H]1COCC(NS(C)(=O)=O)CN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C23H26F2N2O4S/c1-14-12-31-13-15(26-32(2,29)30)11-27(14)23(28)19-10-18(19)16-6-3-4-7-17(16)22-20(24)8-5-9-21(22)25/h3-9,14-15,18-19,26H,10-13H2,1-2H3/t14-,15?,18-,19+/m0/s1
InChIKeyLAONAWKOSDCSSH-SHPUBPCLSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-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-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide (CID 176848813) is N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide is C[C@H]1COCC(NS(C)(=O)=O)CN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F.
What is the InChIKey of N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide?
The InChIKey is LAONAWKOSDCSSH-SHPUBPCLSA-N. The full InChI is InChI=1S/C23H26F2N2O4S/c1-14-12-31-13-15(26-32(2,29)30)11-27(14)23(28)19-10-18(19)16-6-3-4-7-17(16)22-20(24)8-5-9-21(22)25/h3-9,14-15,18-19,26H,10-13H2,1-2H3/t14-,15?,18-,19+/m0/s1.
What are the key properties of N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide?
N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide has a molecular weight of 464.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide is sourced from PubChem (CID 176848813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).