[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C19H14ClF4N3O5S2 — CID 134586258

IUPAC[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCC(Nc1cc(F)c(S(=O)(=O)N(C(=O)O)c2cscn2)cc1Cl)c1cc(OC(F)F)ccc1F
InChIInChI=1S/C19H14ClF4N3O5S2/c1-9(11-4-10(32-18(23)24)2-3-13(11)21)26-15-6-14(22)16(5-12(15)20)34(30,31)27(19(28)29)17-7-33-8-25-17/h2-9,18,26H,1H3,(H,28,29)
InChIKeyBFJITEQZWPVFPH-UHFFFAOYSA-N
MW539.92 g/mol
LogP5.72
Rot. Bonds8

About [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 134586258) has the molecular formula C19H14ClF4N3O5S2 and a molecular weight of 539.92 g/mol. Its IUPAC name is [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

Compound Name[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
PubChem CID134586258
Molecular FormulaC19H14ClF4N3O5S2
Molecular Weight539.92 g/mol
Exact Mass539.00
IUPAC Name[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCC(Nc1cc(F)c(S(=O)(=O)N(C(=O)O)c2cscn2)cc1Cl)c1cc(OC(F)F)ccc1F
InChIInChI=1S/C19H14ClF4N3O5S2/c1-9(11-4-10(32-18(23)24)2-3-13(11)21)26-15-6-14(22)16(5-12(15)20)34(30,31)27(19(28)29)17-7-33-8-25-17/h2-9,18,26H,1H3,(H,28,29)
InChIKeyBFJITEQZWPVFPH-UHFFFAOYSA-N
XLogP5.72
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.92
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586468
[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585667
tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598618
[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585825
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585354
tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134604787
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043
2-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-N-methylanilino]ethyl-methylcarbamic acid
CID 135325393
2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]ethyl-methylcarbamic acid
CID 135325345
tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598706
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The IUPAC name of [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 134586258) is [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.
What is the SMILES notation for [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The canonical SMILES for [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is CC(Nc1cc(F)c(S(=O)(=O)N(C(=O)O)c2cscn2)cc1Cl)c1cc(OC(F)F)ccc1F.
What is the InChIKey of [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The InChIKey is BFJITEQZWPVFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O5S2/c1-9(11-4-10(32-18(23)24)2-3-13(11)21)26-15-6-14(22)16(5-12(15)20)34(30,31)27(19(28)29)17-7-33-8-25-17/h2-9,18,26H,1H3,(H,28,29).
What are the key properties of [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 539.92 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 134586258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).