2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate

C30H33ClFN5O7S2 — CID 135325441

About 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate

2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate (PubChem CID 135325441) has the molecular formula C30H33ClFN5O7S2 and a molecular weight of 694.21 g/mol. Its IUPAC name is 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
• PubChem CID: 135325441
• Molecular Formula: C30H33ClFN5O7S2
• Molecular Weight: 694.21 g/mol
• Exact Mass: 693.15
• IUPAC Name: 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
• SMILES: CNC(=O)OCCN(C)c1cc(OC)ccc1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)cc1Cl
• InChI: InChI=1S/C30H33ClFN5O7S2/c1-33-30(38)44-12-11-36(2)26-14-20(41-3)8-9-24(26)35-25-17-23(32)28(16-22(25)31)46(39,40)37(29-34-10-13-45-29)18-19-6-7-21(42-4)15-27(19)43-5/h6-10,13-17,35H,11-12,18H2,1-5H3,(H,33,38)
• InChIKey: IDWCBBIUXVIPNB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 131.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.21
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate?

The IUPAC name of 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) is 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate?

The canonical SMILES for 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate is CNC(=O)OCCN(C)c1cc(OC)ccc1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)cc1Cl.

What is the InChIKey of 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate?

The InChIKey is IDWCBBIUXVIPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O7S2/c1-33-30(38)44-12-11-36(2)26-14-20(41-3)8-9-24(26)35-25-17-23(32)28(16-22(25)31)46(39,40)37(29-34-10-13-45-29)18-19-6-7-21(42-4)15-27(19)43-5/h6-10,13-17,35H,11-12,18H2,1-5H3,(H,33,38).

What are the key properties of 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate?

2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate has a molecular weight of 694.21 g/mol, XLogP of 5.89, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate is sourced from PubChem (CID 135325441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).