2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine

C17H27NO2S — CID 64645166

IUPAC2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C)CC1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H27NO2S/c1-3-11-18-16-10-9-14(2)12-17(16)21(19,20)13-15-7-5-4-6-8-15/h4-8,14,16-18H,3,9-13H2,1-2H3
InChIKeyPTVGMSFAUMOSCQ-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.16
Rot. Bonds6

About 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine

2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine (PubChem CID 64645166) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine
PubChem CID64645166
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C)CC1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H27NO2S/c1-3-11-18-16-10-9-14(2)12-17(16)21(19,20)13-15-7-5-4-6-8-15/h4-8,14,16-18H,3,9-13H2,1-2H3
InChIKeyPTVGMSFAUMOSCQ-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)sulfonyl-4-methyl-N-propylcyclohexan-1-amine
CID 64644849
4-methyl-2-methylsulfonyl-N-propylcyclohexan-1-amine
CID 62784580
2-[[benzyl(methyl)amino]methyl]-4-methyl-N-propylcyclohexan-1-amine
CID 63483230
2-benzylsulfonyl-N-methylcyclohexan-1-amine
CID 64644766
2-[(3-fluorophenyl)methyl]-4-methyl-N-propylcyclohexan-1-amine
CID 63403748
2-(3-chlorophenyl)sulfonyl-N-ethyl-4-methylcyclohexan-1-amine
CID 64676411
cis-(1R,2S)-2-benzylsulfonylcyclohexan-1-ol
CID 6922943
4-tert-butyl-N-propyl-2-propylsulfonylcyclohexan-1-amine
CID 64644514
N-(benzylsulfonylmethyl)propan-1-amine
CID 173193480
2-methyl-3-phenyl-N-propylcyclobutan-1-amine
CID 81417285
N,4-dimethyl-2-(2-methylphenyl)sulfonylcyclohexan-1-amine
CID 64674992
2-(propylamino)cyclobutane-1-carboxylic acid
CID 103235108

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine?
The IUPAC name of 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine (CID 64645166) is 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine.
What is the SMILES notation for 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine?
The canonical SMILES for 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine is CCCNC1CCC(C)CC1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine?
The InChIKey is PTVGMSFAUMOSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-11-18-16-10-9-14(2)12-17(16)21(19,20)13-15-7-5-4-6-8-15/h4-8,14,16-18H,3,9-13H2,1-2H3.
What are the key properties of 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine?
2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-4-methyl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 64645166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).