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

C31H33Cl3N6O4S2 — CID 66740759

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

1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (PubChem CID 66740759) has the molecular formula C31H33Cl3N6O4S2 and a molecular weight of 724.14 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
• PubChem CID: 66740759
• Molecular Formula: C31H33Cl3N6O4S2
• Molecular Weight: 724.14 g/mol
• Exact Mass: 722.11
• IUPAC Name: 1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)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-c2cc(C)c(Cl)cn2)ccc1Cl
• InChI: InChI=1S/C31H33Cl3N6O4S2/c1-19-13-28(35-16-25(19)34)40-27(31(2,3)21-8-10-23(32)26(14-21)44-4)17-36-30(40)45-18-20-7-9-22(15-24(20)33)46(42,43)38-29(41)37-39-11-5-6-12-39/h7-10,13-17H,5-6,11-12,18H2,1-4H3,(H2,37,38,41)
• InChIKey: XKWTXORUTYZCMK-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.14
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea (CID 66740759) is 1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea.

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

The canonical SMILES for 1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)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-c2cc(C)c(Cl)cn2)ccc1Cl.

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

The InChIKey is XKWTXORUTYZCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N6O4S2/c1-19-13-28(35-16-25(19)34)40-27(31(2,3)21-8-10-23(32)26(14-21)44-4)17-36-30(40)45-18-20-7-9-22(15-24(20)33)46(42,43)38-29(41)37-39-11-5-6-12-39/h7-10,13-17H,5-6,11-12,18H2,1-4H3,(H2,37,38,41).

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

1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea has a molecular weight of 724.14 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(5-chloro-4-methyl-2-pyridinyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea is sourced from PubChem (CID 66740759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).