2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate

C31H32Cl2FN5O6S — CID 135325222

IUPAC2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate
SMILESCNC(=O)OCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccccn2)cc1Cl
InChIInChI=1S/C31H32Cl2FN5O6S/c1-35-31(40)45-14-13-38(2)27-15-21(32)9-11-25(27)37-26-18-24(34)29(17-23(26)33)46(41,42)39(30-7-5-6-12-36-30)19-20-8-10-22(43-3)16-28(20)44-4/h5-12,15-18,37H,13-14,19H2,1-4H3,(H,35,40)
InChIKeyMXAPOOCKTMFFLH-UHFFFAOYSA-N
MW692.60 g/mol
LogP6.48
Rot. Bonds13

About 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate

2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate (PubChem CID 135325222) has the molecular formula C31H32Cl2FN5O6S and a molecular weight of 692.60 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate
PubChem CID135325222
Molecular FormulaC31H32Cl2FN5O6S
Molecular Weight692.60 g/mol
Exact Mass691.14
IUPAC Name2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate
SMILESCNC(=O)OCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccccn2)cc1Cl
InChIInChI=1S/C31H32Cl2FN5O6S/c1-35-31(40)45-14-13-38(2)27-15-21(32)9-11-25(27)37-26-18-24(34)29(17-23(26)33)46(41,42)39(30-7-5-6-12-36-30)19-20-8-10-22(43-3)16-28(20)44-4/h5-12,15-18,37H,13-14,19H2,1-4H3,(H,35,40)
InChIKeyMXAPOOCKTMFFLH-UHFFFAOYSA-N
XLogP6.48
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.60
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
CID 135325441
4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352875
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[ethyl(methyl)amino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352886
4-[[(R)-amino-(2-chlorophenyl)methyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602327
5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135390540
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-fluoro-6-(methoxymethyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134586031
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602589
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433713
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433574
N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 159127246
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate?
The IUPAC name of 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate (CID 135325222) is 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate is CNC(=O)OCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccccn2)cc1Cl.
What is the InChIKey of 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate?
The InChIKey is MXAPOOCKTMFFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O6S/c1-35-31(40)45-14-13-38(2)27-15-21(32)9-11-25(27)37-26-18-24(34)29(17-23(26)33)46(41,42)39(30-7-5-6-12-36-30)19-20-8-10-22(43-3)16-28(20)44-4/h5-12,15-18,37H,13-14,19H2,1-4H3,(H,35,40).
What are the key properties of 2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate?
2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate has a molecular weight of 692.60 g/mol, XLogP of 6.48, 13 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-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate is sourced from PubChem (CID 135325222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).