N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide

C18H32N2O2S — CID 129338437

IUPACN-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C18H32N2O2S/c1-23(21,22)20(17-9-5-10-17)18-11-6-13-19(14-12-18)15-16-7-3-2-4-8-16/h2-3,16-18H,4-15H2,1H3/t16-,18+/m0/s1
InChIKeyNBMCUFRCXVMINR-FUHWJXTLSA-N
MW340.53 g/mol
LogP3.01
Rot. Bonds5

About N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide

N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide (PubChem CID 129338437) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide
PubChem CID129338437
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC NameN-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(C[C@H]2CC=CCC2)CC1
InChIInChI=1S/C18H32N2O2S/c1-23(21,22)20(17-9-5-10-17)18-11-6-13-19(14-12-18)15-16-7-3-2-4-8-16/h2-3,16-18H,4-15H2,1H3/t16-,18+/m0/s1
InChIKeyNBMCUFRCXVMINR-FUHWJXTLSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide (CID 129338437) is N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide is CS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(C[C@H]2CC=CCC2)CC1.
What is the InChIKey of N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide?
The InChIKey is NBMCUFRCXVMINR-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-23(21,22)20(17-9-5-10-17)18-11-6-13-19(14-12-18)15-16-7-3-2-4-8-16/h2-3,16-18H,4-15H2,1H3/t16-,18+/m0/s1.
What are the key properties of N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide?
N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide has a molecular weight of 340.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[(4R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 129338437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).