N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide

C25H29N3O3S — CID 59048387

IUPACN-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide
SMILESN#Cc1ccc(C[C@H]2CC2CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H29N3O3S/c26-16-20-11-9-19(10-12-20)14-22-15-23(22)17-28-13-5-4-8-24(25(28)29)27-32(30,31)18-21-6-2-1-3-7-21/h1-3,6-7,9-12,22-24,27H,4-5,8,13-15,17-18H2/t22-,23?,24-/m0/s1
InChIKeyFVFSMONVKOHMAC-OTKIHZFJSA-N
MW451.59 g/mol
LogP3.24
Rot. Bonds8

About N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide

N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide (PubChem CID 59048387) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide
PubChem CID59048387
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide
SMILESN#Cc1ccc(C[C@H]2CC2CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H29N3O3S/c26-16-20-11-9-19(10-12-20)14-22-15-23(22)17-28-13-5-4-8-24(25(28)29)27-32(30,31)18-21-6-2-1-3-7-21/h1-3,6-7,9-12,22-24,27H,4-5,8,13-15,17-18H2/t22-,23?,24-/m0/s1
InChIKeyFVFSMONVKOHMAC-OTKIHZFJSA-N
XLogP3.24
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide (CID 59048387) is N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide is N#Cc1ccc(C[C@H]2CC2CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is FVFSMONVKOHMAC-OTKIHZFJSA-N. The full InChI is InChI=1S/C25H29N3O3S/c26-16-20-11-9-19(10-12-20)14-22-15-23(22)17-28-13-5-4-8-24(25(28)29)27-32(30,31)18-21-6-2-1-3-7-21/h1-3,6-7,9-12,22-24,27H,4-5,8,13-15,17-18H2/t22-,23?,24-/m0/s1.
What are the key properties of N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide?
N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-2-oxoazepan-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 59048387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).