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

C40H65ClN4O6S2 — CID 157411743

IUPAC3-[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
SMILESCCCCCCN1CC2C(C1)C2(COC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(COC)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl
InChIInChI=1S/C20H32N2O3S.C19H30N2O.CH3ClO2S/c1-4-5-6-7-11-22-13-18-19(14-22)20(18,15-25-2)16-9-8-10-17(12-16)21-26(3,23)24;1-3-4-5-6-10-21-12-17-18(13-21)19(17,14-22-2)15-8-7-9-16(20)11-15;1-5(2,3)4/h8-10,12,18-19,21H,4-7,11,13-15H2,1-3H3;7-9,11,17-18H,3-6,10,12-14,20H2,1-2H3;1H3
InChIKeyBOJDXXFWRCFKEM-UHFFFAOYSA-N
MW797.57 g/mol
LogP6.56
Rot. Bonds18

About 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

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 (PubChem CID 157411743) has the molecular formula C40H65ClN4O6S2 and a molecular weight of 797.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157411743
Molecular FormulaC40H65ClN4O6S2
Molecular Weight797.57 g/mol
Exact Mass796.40
IUPAC Name3-[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
SMILESCCCCCCN1CC2C(C1)C2(COC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(COC)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl
InChIInChI=1S/C20H32N2O3S.C19H30N2O.CH3ClO2S/c1-4-5-6-7-11-22-13-18-19(14-22)20(18,15-25-2)16-9-8-10-17(12-16)21-26(3,23)24;1-3-4-5-6-10-21-12-17-18(13-21)19(17,14-22-2)15-8-7-9-16(20)11-15;1-5(2,3)4/h8-10,12,18-19,21H,4-7,11,13-15H2,1-3H3;7-9,11,17-18H,3-6,10,12-14,20H2,1-2H3;1H3
InChIKeyBOJDXXFWRCFKEM-UHFFFAOYSA-N
XLogP6.56
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.57
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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
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-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 59113227
benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
CID 59113259
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
3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
CID 22141270
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-(6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59113232
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
N-[3-[3-(3-cyclohexylpropyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22141351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN1CC2C(C1)C2(COC)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(COC)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl.
What is the InChIKey of 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?
The InChIKey is BOJDXXFWRCFKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S.C19H30N2O.CH3ClO2S/c1-4-5-6-7-11-22-13-18-19(14-22)20(18,15-25-2)16-9-8-10-17(12-16)21-26(3,23)24;1-3-4-5-6-10-21-12-17-18(13-21)19(17,14-22-2)15-8-7-9-16(20)11-15;1-5(2,3)4/h8-10,12,18-19,21H,4-7,11,13-15H2,1-3H3;7-9,11,17-18H,3-6,10,12-14,20H2,1-2H3;1H3.
What are the key properties of 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?
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 has a molecular weight of 797.57 g/mol, XLogP of 6.56, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157411743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).