2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid

C26H28ClFN6O6S2 — CID 135325262

IUPAC2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)C(=O)O
InChIInChI=1S/C26H28ClFN6O6S2/c1-26(2,3)40-25(37)34(23-14-41-15-30-23)42(38,39)22-11-17(27)20(12-18(22)28)31-19-7-6-16(13-29)10-21(19)32(4)8-9-33(5)24(35)36/h6-7,10-12,14-15,31H,8-9H2,1-5H3,(H,35,36)
InChIKeyWWUOSYRIVMEEOJ-UHFFFAOYSA-N
MW639.13 g/mol
LogP5.73
Rot. Bonds9

About 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid

2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid (PubChem CID 135325262) has the molecular formula C26H28ClFN6O6S2 and a molecular weight of 639.13 g/mol. Its IUPAC name is 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid
PubChem CID135325262
Molecular FormulaC26H28ClFN6O6S2
Molecular Weight639.13 g/mol
Exact Mass638.12
IUPAC Name2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)C(=O)O
InChIInChI=1S/C26H28ClFN6O6S2/c1-26(2,3)40-25(37)34(23-14-41-15-30-23)42(38,39)22-11-17(27)20(12-18(22)28)31-19-7-6-16(13-29)10-21(19)32(4)8-9-33(5)24(35)36/h6-7,10-12,14-15,31H,8-9H2,1-5H3,(H,35,36)
InChIKeyWWUOSYRIVMEEOJ-UHFFFAOYSA-N
XLogP5.73
TPSA156.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.13
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid (CID 135325262) is 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid is CN(CCN(C)c1cc(C#N)ccc1Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid?
The InChIKey is WWUOSYRIVMEEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O6S2/c1-26(2,3)40-25(37)34(23-14-41-15-30-23)42(38,39)22-11-17(27)20(12-18(22)28)31-19-7-6-16(13-29)10-21(19)32(4)8-9-33(5)24(35)36/h6-7,10-12,14-15,31H,8-9H2,1-5H3,(H,35,36).
What are the key properties of 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid?
2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid has a molecular weight of 639.13 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid is sourced from PubChem (CID 135325262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).