2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide

C14H10Cl3F2NO2S — CID 164614429

IUPAC2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide
SMILESCc1cc(Cl)ccc1N(C(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3F2NO2S/c1-8-6-9(15)3-5-12(8)20(14(18)19)23(21,22)13-7-10(16)2-4-11(13)17/h2-7,14H,1H3
InChIKeyYPSOWJSFBDPSJF-UHFFFAOYSA-N
MW400.66 g/mol
LogP5.37
Rot. Bonds4

About 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide

2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide (PubChem CID 164614429) has the molecular formula C14H10Cl3F2NO2S and a molecular weight of 400.66 g/mol. Its IUPAC name is 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide
PubChem CID164614429
Molecular FormulaC14H10Cl3F2NO2S
Molecular Weight400.66 g/mol
Exact Mass398.95
IUPAC Name2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide
SMILESCc1cc(Cl)ccc1N(C(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3F2NO2S/c1-8-6-9(15)3-5-12(8)20(14(18)19)23(21,22)13-7-10(16)2-4-11(13)17/h2-7,14H,1H3
InChIKeyYPSOWJSFBDPSJF-UHFFFAOYSA-N
XLogP5.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide (CID 164614429) is 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide is Cc1cc(Cl)ccc1N(C(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide?
The InChIKey is YPSOWJSFBDPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F2NO2S/c1-8-6-9(15)3-5-12(8)20(14(18)19)23(21,22)13-7-10(16)2-4-11(13)17/h2-7,14H,1H3.
What are the key properties of 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide?
2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide has a molecular weight of 400.66 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4-chloro-2-methylphenyl)-N-(difluoromethyl)benzenesulfonamide is sourced from PubChem (CID 164614429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).