N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

C23H27ClN2O3S — CID 176848672

IUPACN-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(C(=O)C2CC2c2ccccc2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H27ClN2O3S/c1-30(28,29)25-18-8-5-12-26(13-11-18)23(27)22-15-21(22)20-10-3-2-9-19(20)16-6-4-7-17(24)14-16/h2-4,6-7,9-10,14,18,21-22,25H,5,8,11-13,15H2,1H3
InChIKeyKGNGIWXNMYNCJJ-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.04
Rot. Bonds5

About N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176848672) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176848672
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC NameN-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(C(=O)C2CC2c2ccccc2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H27ClN2O3S/c1-30(28,29)25-18-8-5-12-26(13-11-18)23(27)22-15-21(22)20-10-3-2-9-19(20)16-6-4-7-17(24)14-16/h2-4,6-7,9-10,14,18,21-22,25H,5,8,11-13,15H2,1H3
InChIKeyKGNGIWXNMYNCJJ-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176848672) is N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCCN(C(=O)C2CC2c2ccccc2-c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is KGNGIWXNMYNCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-30(28,29)25-18-8-5-12-26(13-11-18)23(27)22-15-21(22)20-10-3-2-9-19(20)16-6-4-7-17(24)14-16/h2-4,6-7,9-10,14,18,21-22,25H,5,8,11-13,15H2,1H3.
What are the key properties of N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 447.00 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176848672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).