N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide

C13H20ClNO2S — CID 79268006

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

About N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide

N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide (PubChem CID 79268006) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide
PubChem CID79268006
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCl)C(C)C)c(C)c1
InChIInChI=1S/C13H20ClNO2S/c1-9(2)12(8-14)15-18(16,17)13-6-5-10(3)7-11(13)4/h5-7,9,12,15H,8H2,1-4H3
InChIKeyHGYZBZYBLHHSGK-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-(1-chloropropan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 65031366
N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 65033438
N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106356414
N-(1-cyclopropylethyl)-2,4-dimethylbenzenesulfonamide
CID 84843581
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide
CID 79248112
N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106356413
N-(1-amino-4-methylpentan-2-yl)-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119983252
N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
CID 104556527
2,4-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 19681816
N-benzhydryl-2,4-dimethylbenzenesulfonamide
CID 19681706
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
2-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 61476316

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide (CID 79268006) is N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CCl)C(C)C)c(C)c1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide?
The InChIKey is HGYZBZYBLHHSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-9(2)12(8-14)15-18(16,17)13-6-5-10(3)7-11(13)4/h5-7,9,12,15H,8H2,1-4H3.
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide?
N-(1-chloro-3-methylbutan-2-yl)-2,4-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-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 79268006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).