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

C24H26ClF2N5O6S2 — CID 135325345

IUPAC2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]ethyl-methylcarbamic acid
SMILESCN(CCNc1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)C(=O)O
InChIInChI=1S/C24H26ClF2N5O6S2/c1-24(2,3)38-23(35)32(21-12-39-13-29-21)40(36,37)20-10-15(25)18(11-16(20)27)30-17-6-5-14(26)9-19(17)28-7-8-31(4)22(33)34/h5-6,9-13,28,30H,7-8H2,1-4H3,(H,33,34)
InChIKeyBKRIRZFPILLLQP-UHFFFAOYSA-N
MW618.08 g/mol
LogP5.97
Rot. Bonds9

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

2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]ethyl-methylcarbamic acid (PubChem CID 135325345) has the molecular formula C24H26ClF2N5O6S2 and a molecular weight of 618.08 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-fluoroanilino]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-fluoroanilino]ethyl-methylcarbamic acid
PubChem CID135325345
Molecular FormulaC24H26ClF2N5O6S2
Molecular Weight618.08 g/mol
Exact Mass617.10
IUPAC Name2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]ethyl-methylcarbamic acid
SMILESCN(CCNc1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)C(=O)O
InChIInChI=1S/C24H26ClF2N5O6S2/c1-24(2,3)38-23(35)32(21-12-39-13-29-21)40(36,37)20-10-15(25)18(11-16(20)27)30-17-6-5-14(26)9-19(17)28-7-8-31(4)22(33)34/h5-6,9-13,28,30H,7-8H2,1-4H3,(H,33,34)
InChIKeyBKRIRZFPILLLQP-UHFFFAOYSA-N
XLogP5.97
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.08
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-cyano-N-methylanilino]ethyl-methylcarbamic acid
CID 135325262
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
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
[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586258
tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134604791
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-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586468

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-fluoroanilino]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-fluoroanilino]ethyl-methylcarbamic acid (CID 135325345) is 2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]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-fluoroanilino]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-fluoroanilino]ethyl-methylcarbamic acid is CN(CCNc1cc(F)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-fluoroanilino]ethyl-methylcarbamic acid?
The InChIKey is BKRIRZFPILLLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O6S2/c1-24(2,3)38-23(35)32(21-12-39-13-29-21)40(36,37)20-10-15(25)18(11-16(20)27)30-17-6-5-14(26)9-19(17)28-7-8-31(4)22(33)34/h5-6,9-13,28,30H,7-8H2,1-4H3,(H,33,34).
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-fluoroanilino]ethyl-methylcarbamic acid?
2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]ethyl-methylcarbamic acid has a molecular weight of 618.08 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-fluoroanilino]ethyl-methylcarbamic acid is sourced from PubChem (CID 135325345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).