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

C21H34N2O2S — CID 57400104

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

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

N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 57400104) 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-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide
PubChem CID57400104
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC NameN-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(C)c1cccc(NS(=O)(=O)CCC)c1
InChIInChI=1S/C21H34N2O2S/c1-4-6-7-8-12-23-15-19-20(16-23)21(19,3)17-10-9-11-18(14-17)22-26(24,25)13-5-2/h9-11,14,19-20,22H,4-8,12-13,15-16H2,1-3H3/t19-,20+,21?
InChIKeyOWZMGDCDTNNHGX-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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Related Compounds

N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57345568
N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57400106
N-((3R,4R)-1-methyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11676790
N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 16123136
4-propan-2-yl-N-[4-[(1R,5S)-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzenesulfonamide
CID 16123138
N-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 16123140
N-[4-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 16123241
N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-butylbenzenesulfonamide
CID 16123353
N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 16123462
N-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 49865623
N-[3-[(1R,5S)-6-ethyl-3-hexyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57398433
N-[3-(pyrrolidin-2-ylmethyl)phenyl]ethanesulfonamide
CID 11196451

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]propane-1-sulfonamide?
The IUPAC name of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide (CID 57400104) is N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide is CCCCCCN1C[C@@H]2[C@H](C1)C2(C)c1cccc(NS(=O)(=O)CCC)c1.
What is the InChIKey of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is OWZMGDCDTNNHGX-WCRBZPEASA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-4-6-7-8-12-23-15-19-20(16-23)21(19,3)17-10-9-11-18(14-17)22-26(24,25)13-5-2/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-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide?
N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide 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-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 57400104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).