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

C25H28Cl2FN5O6S2 — CID 135325393

IUPAC2-[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
SMILESCN(CCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)C(=O)O
InChIInChI=1S/C25H28Cl2FN5O6S2/c1-25(2,3)39-24(36)33(22-13-40-14-29-22)41(37,38)21-11-16(27)19(12-17(21)28)30-18-7-6-15(26)10-20(18)31(4)8-9-32(5)23(34)35/h6-7,10-14,30H,8-9H2,1-5H3,(H,34,35)
InChIKeyYRMOESDJSWTXTM-UHFFFAOYSA-N
MW648.57 g/mol
LogP6.51
Rot. Bonds9

About 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

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 (PubChem CID 135325393) has the molecular formula C25H28Cl2FN5O6S2 and a molecular weight of 648.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135325393
Molecular FormulaC25H28Cl2FN5O6S2
Molecular Weight648.57 g/mol
Exact Mass647.08
IUPAC Name2-[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
SMILESCN(CCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)C(=O)O
InChIInChI=1S/C25H28Cl2FN5O6S2/c1-25(2,3)39-24(36)33(22-13-40-14-29-22)41(37,38)21-11-16(27)19(12-17(21)28)30-18-7-6-15(26)10-20(18)31(4)8-9-32(5)23(34)35/h6-7,10-14,30H,8-9H2,1-5H3,(H,34,35)
InChIKeyYRMOESDJSWTXTM-UHFFFAOYSA-N
XLogP6.51
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.57
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 163364654
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
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
2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid
CID 90456489
[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586258
[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586468
tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134601935
tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 155061420
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)C(=O)O.
What is the InChIKey of 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?
The InChIKey is YRMOESDJSWTXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O6S2/c1-25(2,3)39-24(36)33(22-13-40-14-29-22)41(37,38)21-11-16(27)19(12-17(21)28)30-18-7-6-15(26)10-20(18)31(4)8-9-32(5)23(34)35/h6-7,10-14,30H,8-9H2,1-5H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 648.57 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135325393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).