N-(4-chlorocyclohexyl)-2-propylsulfonylaniline

C15H22ClNO2S — CID 65027980

IUPACN-(4-chlorocyclohexyl)-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NC1CCC(Cl)CC1
InChIInChI=1S/C15H22ClNO2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-13-9-7-12(16)8-10-13/h3-6,12-13,17H,2,7-11H2,1H3
InChIKeyDQAHHRYMHTWHNL-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.83
Rot. Bonds5

About N-(4-chlorocyclohexyl)-2-propylsulfonylaniline

N-(4-chlorocyclohexyl)-2-propylsulfonylaniline (PubChem CID 65027980) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-(4-chlorocyclohexyl)-2-propylsulfonylaniline
PubChem CID65027980
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC NameN-(4-chlorocyclohexyl)-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NC1CCC(Cl)CC1
InChIInChI=1S/C15H22ClNO2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-13-9-7-12(16)8-10-13/h3-6,12-13,17H,2,7-11H2,1H3
InChIKeyDQAHHRYMHTWHNL-UHFFFAOYSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-propylsulfonylphenyl)pyrrolidin-3-amine
CID 62380993
N-(2-ethylsulfonylphenyl)cycloheptanamine
CID 43453589
N-(3-ethylcyclopentyl)-2-ethylsulfonylaniline
CID 64500030
N-(2-ethylcyclohexyl)-2-propylsulfonylaniline
CID 61470216
N-(2-ethylsulfonylphenyl)oxan-4-amine
CID 43610395
N-ethyl-2-propylsulfonylaniline
CID 43453634
N-(cyclobutylmethyl)-2-propylsulfonylaniline
CID 43383343
[2-(2-propylsulfonylanilino)cyclohexyl]methanol
CID 106362332
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578
2-(cyclopropylamino)-N-methylbenzenesulfonamide
CID 43454291
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
2,2-dimethyl-3-(2-propylsulfonylanilino)cyclobutan-1-ol
CID 114630104

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexyl)-2-propylsulfonylaniline?
The IUPAC name of N-(4-chlorocyclohexyl)-2-propylsulfonylaniline (CID 65027980) is N-(4-chlorocyclohexyl)-2-propylsulfonylaniline.
What is the SMILES notation for N-(4-chlorocyclohexyl)-2-propylsulfonylaniline?
The canonical SMILES for N-(4-chlorocyclohexyl)-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1NC1CCC(Cl)CC1.
What is the InChIKey of N-(4-chlorocyclohexyl)-2-propylsulfonylaniline?
The InChIKey is DQAHHRYMHTWHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-13-9-7-12(16)8-10-13/h3-6,12-13,17H,2,7-11H2,1H3.
What are the key properties of N-(4-chlorocyclohexyl)-2-propylsulfonylaniline?
N-(4-chlorocyclohexyl)-2-propylsulfonylaniline has a molecular weight of 315.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorocyclohexyl)-2-propylsulfonylaniline is sourced from PubChem (CID 65027980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).