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

C31H31Cl3FN5O4S2 — CID 66740168

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

1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (PubChem CID 66740168) has the molecular formula C31H31Cl3FN5O4S2 and a molecular weight of 727.11 g/mol. Its IUPAC name is 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• PubChem CID: 66740168
• Molecular Formula: C31H31Cl3FN5O4S2
• Molecular Weight: 727.11 g/mol
• Exact Mass: 725.09
• IUPAC Name: 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3ccc(S(=O)(=O)NC(=O)NN4CCCC4)cc3Cl)n2-c2ccc(F)c(Cl)c2)ccc1Cl
• InChI: InChI=1S/C31H31Cl3FN5O4S2/c1-31(2,20-7-10-23(32)27(14-20)44-3)28-17-36-30(40(28)21-8-11-26(35)25(34)15-21)45-18-19-6-9-22(16-24(19)33)46(42,43)38-29(41)37-39-12-4-5-13-39/h6-11,14-17H,4-5,12-13,18H2,1-3H3,(H2,37,38,41)
• InChIKey: XECJOPHAFNFEKB-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.11
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (CID 66740168) is 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

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

The canonical SMILES for 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is COc1cc(C(C)(C)c2cnc(SCc3ccc(S(=O)(=O)NC(=O)NN4CCCC4)cc3Cl)n2-c2ccc(F)c(Cl)c2)ccc1Cl.

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

The InChIKey is XECJOPHAFNFEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3FN5O4S2/c1-31(2,20-7-10-23(32)27(14-20)44-3)28-17-36-30(40(28)21-8-11-26(35)25(34)15-21)45-18-19-6-9-22(16-24(19)33)46(42,43)38-29(41)37-39-12-4-5-13-39/h6-11,14-17H,4-5,12-13,18H2,1-3H3,(H2,37,38,41).

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

1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea has a molecular weight of 727.11 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[1-(3-chloro-4-fluorophenyl)-5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is sourced from PubChem (CID 66740168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).