N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide

C13H20ClNO2S — CID 113295115

IUPACN-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(C)(C)CCl)c1
InChIInChI=1S/C13H20ClNO2S/c1-10-5-6-11(2)12(7-10)18(16,17)15-9-13(3,4)8-14/h5-7,15H,8-9H2,1-4H3
InChIKeyIQRADHRBLTUBML-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.85
Rot. Bonds5

About N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide

N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide (PubChem CID 113295115) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide
PubChem CID113295115
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(C)(C)CCl)c1
InChIInChI=1S/C13H20ClNO2S/c1-10-5-6-11(2)12(7-10)18(16,17)15-9-13(3,4)8-14/h5-7,15H,8-9H2,1-4H3
InChIKeyIQRADHRBLTUBML-UHFFFAOYSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)-2,2-dimethylpropyl]-2,5-dimethylbenzenesulfonamide
CID 4790001
N-(2-amino-2-methylpropyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119988451
N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
N-[2-ethyl-2-(hydroxymethyl)butyl]-2,5-dimethylbenzenesulfonamide
CID 103844815
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethylbenzenesulfonamide
CID 113090550
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
CID 115362967
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
N-(4-amino-2,2-dimethylbutyl)-2,4-dimethylbenzenesulfonamide
CID 106141546
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
2,5-dimethyl-N-undecylbenzenesulfonamide
CID 19681448
N-decyl-2,5-dimethylbenzenesulfonamide
CID 19681411

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide (CID 113295115) is N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC(C)(C)CCl)c1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is IQRADHRBLTUBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-10-5-6-11(2)12(7-10)18(16,17)15-9-13(3,4)8-14/h5-7,15H,8-9H2,1-4H3.
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide?
N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 289.83 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 113295115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).