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

C21H34N2O2S — CID 57400105

IUPACN-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(CCC)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C21H34N2O2S/c1-4-6-7-8-13-23-15-19-20(16-23)21(19,12-5-2)17-10-9-11-18(14-17)22-26(3,24)25/h9-11,14,19-20,22H,4-8,12-13,15-16H2,1-3H3/t19-,20+,21?
InChIKeyJUCCUNKUZWGLKZ-WCRBZPEASA-N
MW378.58 g/mol
LogP4.24
Rot. Bonds10

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

N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 57400105) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID57400105
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC NameN-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(CCC)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C21H34N2O2S/c1-4-6-7-8-13-23-15-19-20(16-23)21(19,12-5-2)17-10-9-11-18(14-17)22-26(3,24)25/h9-11,14,19-20,22H,4-8,12-13,15-16H2,1-3H3/t19-,20+,21?
InChIKeyJUCCUNKUZWGLKZ-WCRBZPEASA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.24
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-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 57400105) is N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCCCCCN1C[C@@H]2[C@H](C1)C2(CCC)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is JUCCUNKUZWGLKZ-WCRBZPEASA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-4-6-7-8-13-23-15-19-20(16-23)21(19,12-5-2)17-10-9-11-18(14-17)22-26(3,24)25/h9-11,14,19-20,22H,4-8,12-13,15-16H2,1-3H3/t19-,20+,21?.
What are the key properties of N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[(1R,5S)-3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 378.58 g/mol, XLogP of 4.24, 10 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-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 57400105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).