N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide

C17H32N2O3S — CID 129343591

IUPACN-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N(C1CCC1)[C@H]1CCCN(CC2CCOCC2)CC1
InChIInChI=1S/C17H32N2O3S/c1-23(20,21)19(16-4-2-5-16)17-6-3-10-18(11-7-17)14-15-8-12-22-13-9-15/h15-17H,2-14H2,1H3/t17-/m0/s1
InChIKeyXAYYBCUJYPLKMZ-KRWDZBQOSA-N
MW344.52 g/mol
LogP2.08
Rot. Bonds5

About N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide

N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide (PubChem CID 129343591) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide
PubChem CID129343591
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC NameN-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N(C1CCC1)[C@H]1CCCN(CC2CCOCC2)CC1
InChIInChI=1S/C17H32N2O3S/c1-23(20,21)19(16-4-2-5-16)17-6-3-10-18(11-7-17)14-15-8-12-22-13-9-15/h15-17H,2-14H2,1H3/t17-/m0/s1
InChIKeyXAYYBCUJYPLKMZ-KRWDZBQOSA-N
XLogP2.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide?
The IUPAC name of N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide (CID 129343591) is N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide is CS(=O)(=O)N(C1CCC1)[C@H]1CCCN(CC2CCOCC2)CC1.
What is the InChIKey of N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide?
The InChIKey is XAYYBCUJYPLKMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-23(20,21)19(16-4-2-5-16)17-6-3-10-18(11-7-17)14-15-8-12-22-13-9-15/h15-17H,2-14H2,1H3/t17-/m0/s1.
What are the key properties of N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide?
N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide has a molecular weight of 344.52 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[(4S)-1-(oxan-4-ylmethyl)azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 129343591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).