N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide

C15H14Cl3NO2S2 — CID 126505274

IUPACN-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide
SMILESCC(Cl)C(Cl)(Cl)SN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14Cl3NO2S2/c1-12(16)15(17,18)22-19(13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyZUXCRKRBYPEQBL-UHFFFAOYSA-N
MW410.78 g/mol
LogP5.29
Rot. Bonds6

About N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide

N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide (PubChem CID 126505274) has the molecular formula C15H14Cl3NO2S2 and a molecular weight of 410.78 g/mol. Its IUPAC name is N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound NameN-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide
PubChem CID126505274
Molecular FormulaC15H14Cl3NO2S2
Molecular Weight410.78 g/mol
Exact Mass408.95
IUPAC NameN-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide
SMILESCC(Cl)C(Cl)(Cl)SN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14Cl3NO2S2/c1-12(16)15(17,18)22-19(13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyZUXCRKRBYPEQBL-UHFFFAOYSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[dichloro(fluoro)methyl]sulfanyl-N-phenylbenzenesulfonamide
CID 151441477
methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate
CID 12769294
N-[fluoro(dihydroxy)methyl]sulfanyl-N-phenylpropane-2-sulfonamide
CID 143242702
N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
4-[phenyl(phenylsulfanyl)sulfamoyl]benzoic acid
CID 87453622
N-chloro-N-(1-phenylethyl)benzenesulfonamide
CID 12844430
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176
N-methoxy-N-phenylbenzenesulfonamide
CID 10801496
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
N,N-diphenylbenzenesulfonamide;N-methyl-N-phenylbenzenesulfonamide
CID 158565705
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
CID 87802579
N-(4-aminobutan-2-yl)-N-methylbenzenesulfonamide
CID 63225180

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide?
The IUPAC name of N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide (CID 126505274) is N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide.
What is the SMILES notation for N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide?
The canonical SMILES for N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide is CC(Cl)C(Cl)(Cl)SN(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide?
The InChIKey is ZUXCRKRBYPEQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO2S2/c1-12(16)15(17,18)22-19(13-8-4-2-5-9-13)23(20,21)14-10-6-3-7-11-14/h2-12H,1H3.
What are the key properties of N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide?
N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide has a molecular weight of 410.78 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(1,1,2-trichloropropylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 126505274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).