1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea

C30H30Cl2F2N6O6S3 — CID 66740791

About 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea

1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea (PubChem CID 66740791) has the molecular formula C30H30Cl2F2N6O6S3 and a molecular weight of 775.71 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea
• PubChem CID: 66740791
• Molecular Formula: C30H30Cl2F2N6O6S3
• Molecular Weight: 775.71 g/mol
• Exact Mass: 774.07
• IUPAC Name: 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea
• SMILES: CC(C)(c1ccc(S(N)(=O)=O)c(Cl)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCOCC3)cc2Cl)n1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H30Cl2F2N6O6S3/c1-30(2,19-4-8-26(23(32)13-19)48(35,42)43)27-16-36-29(40(27)20-5-7-24(33)25(34)14-20)47-17-18-3-6-21(15-22(18)31)49(44,45)38-28(41)37-39-9-11-46-12-10-39/h3-8,13-16H,9-12,17H2,1-2H3,(H2,35,42,43)(H2,37,38,41)
• InChIKey: WURIWMFPFRGXST-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 165.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea?

The IUPAC name of 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea (CID 66740791) is 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea.

What is the SMILES notation for 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea?

The canonical SMILES for 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea is CC(C)(c1ccc(S(N)(=O)=O)c(Cl)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCOCC3)cc2Cl)n1-c1ccc(F)c(F)c1.

What is the InChIKey of 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea?

The InChIKey is WURIWMFPFRGXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F2N6O6S3/c1-30(2,19-4-8-26(23(32)13-19)48(35,42)43)27-16-36-29(40(27)20-5-7-24(33)25(34)14-20)47-17-18-3-6-21(15-22(18)31)49(44,45)38-28(41)37-39-9-11-46-12-10-39/h3-8,13-16H,9-12,17H2,1-2H3,(H2,35,42,43)(H2,37,38,41).

What are the key properties of 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea?

1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea has a molecular weight of 775.71 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(3,4-difluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea is sourced from PubChem (CID 66740791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).