3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride

C25H22ClF5N4O4S — CID 142699061

IUPAC3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride
SMILESCC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(F)cc1Nc1cccc(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C25H21F5N4O4S.ClH/c1-24(2)22(35)34(17-8-9-20(27)19(12-17)25(28,29)30)23(36)33(24)13-14-6-7-15(26)10-21(14)32-16-4-3-5-18(11-16)39(31,37)38;/h3-12,32H,13H2,1-2H3,(H2,31,37,38);1H
InChIKeyNUHONYWKMZOGDS-UHFFFAOYSA-N
MW604.99 g/mol
LogP5.54
Rot. Bonds6

About 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride

3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride (PubChem CID 142699061) has the molecular formula C25H22ClF5N4O4S and a molecular weight of 604.99 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride
PubChem CID142699061
Molecular FormulaC25H22ClF5N4O4S
Molecular Weight604.99 g/mol
Exact Mass604.10
IUPAC Name3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride
SMILESCC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(F)cc1Nc1cccc(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C25H21F5N4O4S.ClH/c1-24(2)22(35)34(17-8-9-20(27)19(12-17)25(28,29)30)23(36)33(24)13-14-6-7-15(26)10-21(14)32-16-4-3-5-18(11-16)39(31,37)38;/h3-12,32H,13H2,1-2H3,(H2,31,37,38);1H
InChIKeyNUHONYWKMZOGDS-UHFFFAOYSA-N
XLogP5.54
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.99
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride (CID 142699061) is 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride is CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(F)cc1Nc1cccc(S(N)(=O)=O)c1.Cl.
What is the InChIKey of 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride?
The InChIKey is NUHONYWKMZOGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O4S.ClH/c1-24(2)22(35)34(17-8-9-20(27)19(12-17)25(28,29)30)23(36)33(24)13-14-6-7-15(26)10-21(14)32-16-4-3-5-18(11-16)39(31,37)38;/h3-12,32H,13H2,1-2H3,(H2,31,37,38);1H.
What are the key properties of 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride?
3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride has a molecular weight of 604.99 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 142699061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).