N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline

C14H22ClNO2S — CID 107156379

IUPACN-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCC(Cl)CC(C)C
InChIInChI=1S/C14H22ClNO2S/c1-4-19(17,18)14-8-6-5-7-13(14)16-10-12(15)9-11(2)3/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKeyJONJUZICWMDXQZ-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.55
Rot. Bonds7

About N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline

N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline (PubChem CID 107156379) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline
PubChem CID107156379
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC NameN-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCC(Cl)CC(C)C
InChIInChI=1S/C14H22ClNO2S/c1-4-19(17,18)14-8-6-5-7-13(14)16-10-12(15)9-11(2)3/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKeyJONJUZICWMDXQZ-UHFFFAOYSA-N
XLogP3.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.55
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

2-ethylsulfonyl-N-(3-methylbutan-2-yl)aniline
CID 43453587
2-ethylsulfonyl-N-(4-methylpentyl)aniline
CID 54913636
N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline
CID 65027838
N'-(2-ethylsulfonylphenyl)-1-phenylethane-1,2-diamine
CID 63120930
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
2-ethylsulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)aniline
CID 62994733
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
2-ethylsulfonyl-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 102846486
4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
CID 107159362
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline?
The IUPAC name of N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline (CID 107156379) is N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline.
What is the SMILES notation for N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline?
The canonical SMILES for N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NCC(Cl)CC(C)C.
What is the InChIKey of N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline?
The InChIKey is JONJUZICWMDXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-4-19(17,18)14-8-6-5-7-13(14)16-10-12(15)9-11(2)3/h5-8,11-12,16H,4,9-10H2,1-3H3.
What are the key properties of N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline?
N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline has a molecular weight of 303.86 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline is sourced from PubChem (CID 107156379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).