N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide

C12H18ClNO2S — CID 65033438

IUPACN-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide
SMILESCCC(CCl)NS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H18ClNO2S/c1-4-11(8-13)14-17(15,16)12-6-5-9(2)7-10(12)3/h5-7,11,14H,4,8H2,1-3H3
InChIKeyABJKFUVXZMZQIE-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.60
Rot. Bonds5

About N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide

N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide (PubChem CID 65033438) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide
PubChem CID65033438
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameN-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide
SMILESCCC(CCl)NS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H18ClNO2S/c1-4-11(8-13)14-17(15,16)12-6-5-9(2)7-10(12)3/h5-7,11,14H,4,8H2,1-3H3
InChIKeyABJKFUVXZMZQIE-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.60
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-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 79268006
N-(1-amino-4-methylpentan-2-yl)-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119983252
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 93084038
2-methoxy-5-methyl-N-pentan-3-ylbenzenesulfonamide
CID 8777904
N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide
CID 22201487
N-hex-5-yn-3-yl-2,5-dimethylbenzenesulfonamide
CID 115650518
N-benzhydryl-2,4-dimethylbenzenesulfonamide
CID 19681706
N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
CID 104556527

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide (CID 65033438) is N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide is CCC(CCl)NS(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide?
The InChIKey is ABJKFUVXZMZQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-4-11(8-13)14-17(15,16)12-6-5-9(2)7-10(12)3/h5-7,11,14H,4,8H2,1-3H3.
What are the key properties of N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide?
N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 65033438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).