1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea

C30H29Cl3FN5O3S2 — CID 66740365

About 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea

1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (PubChem CID 66740365) has the molecular formula C30H29Cl3FN5O3S2 and a molecular weight of 697.09 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• PubChem CID: 66740365
• Molecular Formula: C30H29Cl3FN5O3S2
• Molecular Weight: 697.09 g/mol
• Exact Mass: 695.08
• IUPAC Name: 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• SMILES: CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)cc1
• InChI: InChI=1S/C30H29Cl3FN5O3S2/c1-30(2,20-6-12-24(31)26(33)15-20)27-17-35-29(39(27)22-9-7-21(34)8-10-22)43-18-19-5-11-23(16-25(19)32)44(41,42)37-28(40)36-38-13-3-4-14-38/h5-12,15-17H,3-4,13-14,18H2,1-2H3,(H2,36,37,40)
• InChIKey: GREHSQHMMLUTNQ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.09
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (CID 66740365) is 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

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

The canonical SMILES for 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)n1-c1ccc(F)cc1.

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

The InChIKey is GREHSQHMMLUTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl3FN5O3S2/c1-30(2,20-6-12-24(31)26(33)15-20)27-17-35-29(39(27)22-9-7-21(34)8-10-22)43-18-19-5-11-23(16-25(19)32)44(41,42)37-28(40)36-38-13-3-4-14-38/h5-12,15-17H,3-4,13-14,18H2,1-2H3,(H2,36,37,40).

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

1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea has a molecular weight of 697.09 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is sourced from PubChem (CID 66740365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).