N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide

C23H22F2N2O3S2 — CID 162524938

IUPACN-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccc(F)cc1F)S(=O)(=O)c1cccc(/C(C=O)=C\c2nccs2)c1
InChIInChI=1S/C23H22F2N2O3S2/c1-16(2)13-27(14-18-6-7-20(24)12-22(18)25)32(29,30)21-5-3-4-17(10-21)19(15-28)11-23-26-8-9-31-23/h3-12,15-16H,13-14H2,1-2H3/b19-11-
InChIKeyHLWXQDYLSHOVRP-ODLFYWEKSA-N
MW476.57 g/mol
LogP5.01
Rot. Bonds9

About N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide

N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide (PubChem CID 162524938) has the molecular formula C23H22F2N2O3S2 and a molecular weight of 476.57 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide
PubChem CID162524938
Molecular FormulaC23H22F2N2O3S2
Molecular Weight476.57 g/mol
Exact Mass476.10
IUPAC NameN-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccc(F)cc1F)S(=O)(=O)c1cccc(/C(C=O)=C\c2nccs2)c1
InChIInChI=1S/C23H22F2N2O3S2/c1-16(2)13-27(14-18-6-7-20(24)12-22(18)25)32(29,30)21-5-3-4-17(10-21)19(15-28)11-23-26-8-9-31-23/h3-12,15-16H,13-14H2,1-2H3/b19-11-
InChIKeyHLWXQDYLSHOVRP-ODLFYWEKSA-N
XLogP5.01
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide (CID 162524938) is N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide is CC(C)CN(Cc1ccc(F)cc1F)S(=O)(=O)c1cccc(/C(C=O)=C\c2nccs2)c1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide?
The InChIKey is HLWXQDYLSHOVRP-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H22F2N2O3S2/c1-16(2)13-27(14-18-6-7-20(24)12-22(18)25)32(29,30)21-5-3-4-17(10-21)19(15-28)11-23-26-8-9-31-23/h3-12,15-16H,13-14H2,1-2H3/b19-11-.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide?
N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide has a molecular weight of 476.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)-3-[(E)-3-oxo-1-(1,3-thiazol-2-yl)prop-1-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 162524938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).