N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C19H30N2O2S — CID 57393187

IUPACN-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C19H30N2O2S/c1-4-5-6-7-11-21-13-17-18(14-21)19(17,2)15-9-8-10-16(12-15)20-24(3,22)23/h8-10,12,17-18,20H,4-7,11,13-14H2,1-3H3/t17-,18+,19?
InChIKeyGLTHZFRKDOTZFB-DFNIBXOVSA-N
MW350.53 g/mol
LogP3.46
Rot. Bonds8

About N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 57393187) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID57393187
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC NameN-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C19H30N2O2S/c1-4-5-6-7-11-21-13-17-18(14-21)19(17,2)15-9-8-10-16(12-15)20-24(3,22)23/h8-10,12,17-18,20H,4-7,11,13-14H2,1-3H3/t17-,18+,19?
InChIKeyGLTHZFRKDOTZFB-DFNIBXOVSA-N
XLogP3.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 57393187) is N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCCCCCN1C[C@@H]2[C@H](C1)C2(C)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is GLTHZFRKDOTZFB-DFNIBXOVSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-4-5-6-7-11-21-13-17-18(14-21)19(17,2)15-9-8-10-16(12-15)20-24(3,22)23/h8-10,12,17-18,20H,4-7,11,13-14H2,1-3H3/t17-,18+,19?.
What are the key properties of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 350.53 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 57393187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).