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

C31H31Cl3FN5O3S2 — CID 66740940

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

1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (PubChem CID 66740940) has the molecular formula C31H31Cl3FN5O3S2 and a molecular weight of 711.11 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• PubChem CID: 66740940
• Molecular Formula: C31H31Cl3FN5O3S2
• Molecular Weight: 711.11 g/mol
• Exact Mass: 709.09
• IUPAC Name: 1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• SMILES: Cc1cc(-n2c(C(C)Cc3ccc(Cl)c(Cl)c3)cnc2SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)ccc1F
• InChI: InChI=1S/C31H31Cl3FN5O3S2/c1-19-14-23(7-10-28(19)35)40-29(20(2)13-21-5-9-25(32)27(34)15-21)17-36-31(40)44-18-22-6-8-24(16-26(22)33)45(42,43)38-30(41)37-39-11-3-4-12-39/h5-10,14-17,20H,3-4,11-13,18H2,1-2H3,(H2,37,38,41)
• InChIKey: DHMURWKMOKRXJR-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.11
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (CID 66740940) is 1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

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

The canonical SMILES for 1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is Cc1cc(-n2c(C(C)Cc3ccc(Cl)c(Cl)c3)cnc2SCc2ccc(S(=O)(=O)NC(=O)NN3CCCC3)cc2Cl)ccc1F.

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

The InChIKey is DHMURWKMOKRXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3FN5O3S2/c1-19-14-23(7-10-28(19)35)40-29(20(2)13-21-5-9-25(32)27(34)15-21)17-36-31(40)44-18-22-6-8-24(16-26(22)33)45(42,43)38-30(41)37-39-11-3-4-12-39/h5-10,14-17,20H,3-4,11-13,18H2,1-2H3,(H2,37,38,41).

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

1-[3-chloro-4-[[5-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea has a molecular weight of 711.11 g/mol, XLogP of 7.92, 10 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-[1-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methylphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is sourced from PubChem (CID 66740940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).