N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C21H34N2O2S — CID 57391421

IUPACN-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(c1cccc(NS(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C21H34N2O2S/c1-5-6-7-8-12-23-14-19-20(15-23)21(19,16(2)3)17-10-9-11-18(13-17)22-26(4,24)25/h9-11,13,16,19-20,22H,5-8,12,14-15H2,1-4H3/t19-,20+,21?
InChIKeyCKBZRYWPXUWECL-WCRBZPEASA-N
MW378.58 g/mol
LogP4.09
Rot. Bonds9

About N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 57391421) 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-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID57391421
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC NameN-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(c1cccc(NS(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C21H34N2O2S/c1-5-6-7-8-12-23-14-19-20(15-23)21(19,16(2)3)17-10-9-11-18(13-17)22-26(4,24)25/h9-11,13,16,19-20,22H,5-8,12,14-15H2,1-4H3/t19-,20+,21?
InChIKeyCKBZRYWPXUWECL-WCRBZPEASA-N
XLogP4.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.09
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

3-(3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;methanesulfonyl chloride
CID 160823618
3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
CID 22141270
3-[3-hexyl-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;methanesulfonyl chloride
CID 157411743
N-[3-(3,6-diethyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59878281
3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen
CID 160705926
N-[3-[3-(3-cyclohexylpropyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22141351
ethanesulfonyl chloride;3-(6-ethyl-3-hexyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(6-ethyl-3-hexyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide
CID 157109541
N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139935
benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
CID 59113259
N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355990
N-[3-(6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59113232
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 57391421) is N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCCCCCN1C[C@@H]2[C@H](C1)C2(c1cccc(NS(C)(=O)=O)c1)C(C)C.
What is the InChIKey of N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is CKBZRYWPXUWECL-WCRBZPEASA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-5-6-7-8-12-23-14-19-20(15-23)21(19,16(2)3)17-10-9-11-18(13-17)22-26(4,24)25/h9-11,13,16,19-20,22H,5-8,12,14-15H2,1-4H3/t19-,20+,21?.
What are the key properties of N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 378.58 g/mol, XLogP of 4.09, 9 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-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 57391421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).