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

C42H69ClN4O4S2 — CID 157109541

IUPACethanesulfonyl 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
SMILESCCCCCCN1CC2C(C1)C2(CC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CC)c1cccc(NS(=O)(=O)CC)c1.CCS(=O)(=O)Cl
InChIInChI=1S/C21H34N2O2S.C19H30N2.C2H5ClO2S/c1-4-7-8-9-13-23-15-19-20(16-23)21(19,5-2)17-11-10-12-18(14-17)22-26(24,25)6-3;1-3-5-6-7-11-21-13-17-18(14-21)19(17,4-2)15-9-8-10-16(20)12-15;1-2-6(3,4)5/h10-12,14,19-20,22H,4-9,13,15-16H2,1-3H3;8-10,12,17-18H,3-7,11,13-14,20H2,1-2H3;2H2,1H3
InChIKeyAGRLKOVOLKJQIL-UHFFFAOYSA-N
MW793.62 g/mol
LogP8.87
Rot. Bonds18

About 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

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 (PubChem CID 157109541) has the molecular formula C42H69ClN4O4S2 and a molecular weight of 793.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethanesulfonyl 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
PubChem CID157109541
Molecular FormulaC42H69ClN4O4S2
Molecular Weight793.62 g/mol
Exact Mass792.44
IUPAC Nameethanesulfonyl 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
SMILESCCCCCCN1CC2C(C1)C2(CC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CC)c1cccc(NS(=O)(=O)CC)c1.CCS(=O)(=O)Cl
InChIInChI=1S/C21H34N2O2S.C19H30N2.C2H5ClO2S/c1-4-7-8-9-13-23-15-19-20(16-23)21(19,5-2)17-11-10-12-18(14-17)22-26(24,25)6-3;1-3-5-6-7-11-21-13-17-18(14-21)19(17,4-2)15-9-8-10-16(20)12-15;1-2-6(3,4)5/h10-12,14,19-20,22H,4-9,13,15-16H2,1-3H3;8-10,12,17-18H,3-7,11,13-14,20H2,1-2H3;2H2,1H3
InChIKeyAGRLKOVOLKJQIL-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 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 with MolForge

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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-[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
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
3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
CID 22141270
N-[3-(3,6-diethyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59878281
N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 59113227
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-[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-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
CID 22141371
N-[3-(6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59113232
[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 22141201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN1CC2C(C1)C2(CC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(CC)c1cccc(NS(=O)(=O)CC)c1.CCS(=O)(=O)Cl.
What is the InChIKey of 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?
The InChIKey is AGRLKOVOLKJQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S.C19H30N2.C2H5ClO2S/c1-4-7-8-9-13-23-15-19-20(16-23)21(19,5-2)17-11-10-12-18(14-17)22-26(24,25)6-3;1-3-5-6-7-11-21-13-17-18(14-21)19(17,4-2)15-9-8-10-16(20)12-15;1-2-6(3,4)5/h10-12,14,19-20,22H,4-9,13,15-16H2,1-3H3;8-10,12,17-18H,3-7,11,13-14,20H2,1-2H3;2H2,1H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 157109541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).