4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide

C17H18ClF2NO4S — CID 14678272

IUPAC4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CC(O)(CO)c2ccccc2)C(F)F)ccc1Cl
InChIInChI=1S/C17H18ClF2NO4S/c1-12-9-14(7-8-15(12)18)26(24,25)21(16(19)20)10-17(23,11-22)13-5-3-2-4-6-13/h2-9,16,22-23H,10-11H2,1H3
InChIKeyQYULYYRGVSOCPN-UHFFFAOYSA-N
MW405.85 g/mol
LogP2.74
Rot. Bonds7

About 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide

4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide (PubChem CID 14678272) has the molecular formula C17H18ClF2NO4S and a molecular weight of 405.85 g/mol. Its IUPAC name is 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide
PubChem CID14678272
Molecular FormulaC17H18ClF2NO4S
Molecular Weight405.85 g/mol
Exact Mass405.06
IUPAC Name4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CC(O)(CO)c2ccccc2)C(F)F)ccc1Cl
InChIInChI=1S/C17H18ClF2NO4S/c1-12-9-14(7-8-15(12)18)26(24,25)21(16(19)20)10-17(23,11-22)13-5-3-2-4-6-13/h2-9,16,22-23H,10-11H2,1H3
InChIKeyQYULYYRGVSOCPN-UHFFFAOYSA-N
XLogP2.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide (CID 14678272) is 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(CC(O)(CO)c2ccccc2)C(F)F)ccc1Cl.
What is the InChIKey of 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide?
The InChIKey is QYULYYRGVSOCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2NO4S/c1-12-9-14(7-8-15(12)18)26(24,25)21(16(19)20)10-17(23,11-22)13-5-3-2-4-6-13/h2-9,16,22-23H,10-11H2,1H3.
What are the key properties of 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide?
4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide has a molecular weight of 405.85 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(difluoromethyl)-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 14678272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).