N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide

C12H18ClNO2S — CID 104556527

IUPACN-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(C)CCl)c(C)c1
InChIInChI=1S/C12H18ClNO2S/c1-9-5-6-12(10(2)7-9)17(15,16)14(4)11(3)8-13/h5-7,11H,8H2,1-4H3
InChIKeyLZJXFWUSFZIRDN-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.55
Rot. Bonds4

About N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide

N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide (PubChem CID 104556527) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
PubChem CID104556527
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameN-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(C)CCl)c(C)c1
InChIInChI=1S/C12H18ClNO2S/c1-9-5-6-12(10(2)7-9)17(15,16)14(4)11(3)8-13/h5-7,11H,8H2,1-4H3
InChIKeyLZJXFWUSFZIRDN-UHFFFAOYSA-N
XLogP2.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-bis(2-chloroethyl)-p-toluenesulphonamide
CID 96039
2-(Chloromethyl)-2-methyl-1-[(4-methylphenyl)sulfonyl]aziridine
CID 568923
N,N-Diethyl-2,4,6-trimethylbenzenesulfonamide
CID 669055
N,N-diethyl-2,4-dimethylbenzenesulfonamide
CID 10800161
N,4-Dimethyl-N-(1-methylethyl)benzenesulfonamide
CID 14663455
2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 6465914
N-(2-Chloroethyl)-N-(2-chloropropyl)-p-toluenesulphonamide
CID 117277
N-(butan-2-yl)-2,4-dimethylbenzene-1-sulfonamide
CID 4877075
4-methyl-N-penta-1,4-dien-3-yl-N-prop-2-enylbenzenesulfonamide
CID 121451597
N-[(2S)-butan-2-yl]-2,4-dimethylbenzenesulfonamide
CID 2563110
N-tert-butyl-N-ethyl-4-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 90164883
N-tert-butyl-2-(difluoromethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 117715729

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide?
The IUPAC name of N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide (CID 104556527) is N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C(C)CCl)c(C)c1.
What is the InChIKey of N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide?
The InChIKey is LZJXFWUSFZIRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-9-5-6-12(10(2)7-9)17(15,16)14(4)11(3)8-13/h5-7,11H,8H2,1-4H3.
What are the key properties of N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide?
N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 104556527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).