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

C42H69ClN4O4S2 — CID 160823618

IUPAC3-(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
SMILESCCCCCCN1CC2C(C1)C2(CCC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CCC)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl
InChIInChI=1S/C21H34N2O2S.C20H32N2.CH3ClO2S/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;1-3-5-6-7-12-22-14-18-19(15-22)20(18,11-4-2)16-9-8-10-17(21)13-16;1-5(2,3)4/h9-11,14,19-20,22H,4-8,12-13,15-16H2,1-3H3;8-10,13,18-19H,3-7,11-12,14-15,21H2,1-2H3;1H3
InChIKeySFWFARXGLWBADI-UHFFFAOYSA-N
MW793.62 g/mol
LogP8.87
Rot. Bonds18

About 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

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 (PubChem CID 160823618) has the molecular formula C42H69ClN4O4S2 and a molecular weight of 793.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID160823618
Molecular FormulaC42H69ClN4O4S2
Molecular Weight793.62 g/mol
Exact Mass792.44
IUPAC Name3-(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
SMILESCCCCCCN1CC2C(C1)C2(CCC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CCC)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl
InChIInChI=1S/C21H34N2O2S.C20H32N2.CH3ClO2S/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;1-3-5-6-7-12-22-14-18-19(15-22)20(18,11-4-2)16-9-8-10-17(21)13-16;1-5(2,3)4/h9-11,14,19-20,22H,4-8,12-13,15-16H2,1-3H3;8-10,13,18-19H,3-7,11-12,14-15,21H2,1-2H3;1H3
InChIKeySFWFARXGLWBADI-UHFFFAOYSA-N
XLogP8.87
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.62
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421
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-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139935
N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139888
N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 59113227
N-[3-(6-propyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 22139930
3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
CID 22141270
benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
CID 59113259
N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN1CC2C(C1)C2(CCC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CCC)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl.
What is the InChIKey of 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?
The InChIKey is SFWFARXGLWBADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S.C20H32N2.CH3ClO2S/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;1-3-5-6-7-12-22-14-18-19(15-22)20(18,11-4-2)16-9-8-10-17(21)13-16;1-5(2,3)4/h9-11,14,19-20,22H,4-8,12-13,15-16H2,1-3H3;8-10,13,18-19H,3-7,11-12,14-15,21H2,1-2H3;1H3.
What are the key properties of 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?
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 has a molecular weight of 793.62 g/mol, XLogP of 8.87, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160823618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).