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

C31H31Cl3FN5O5S2 — CID 66741206

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

1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea (PubChem CID 66741206) has the molecular formula C31H31Cl3FN5O5S2 and a molecular weight of 743.11 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea
• PubChem CID: 66741206
• Molecular Formula: C31H31Cl3FN5O5S2
• Molecular Weight: 743.11 g/mol
• Exact Mass: 741.08
• IUPAC Name: 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea
• SMILES: COc1cc(-n2c(C(C)(C)c3ccc(Cl)c(Cl)c3)cnc2SCc2ccc(S(=O)(=O)NC(=O)NN3CCOCC3)cc2Cl)ccc1F
• InChI: InChI=1S/C31H31Cl3FN5O5S2/c1-31(2,20-5-8-23(32)25(34)14-20)28-17-36-30(40(28)21-6-9-26(35)27(15-21)44-3)46-18-19-4-7-22(16-24(19)33)47(42,43)38-29(41)37-39-10-12-45-13-11-39/h4-9,14-17H,10-13,18H2,1-3H3,(H2,37,38,41)
• InChIKey: GVIXUBOJVSGXHK-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.11
LogP ≤ 5	6.83
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-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea?

The IUPAC name of 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea (CID 66741206) is 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea.

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

The canonical SMILES for 1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea is COc1cc(-n2c(C(C)(C)c3ccc(Cl)c(Cl)c3)cnc2SCc2ccc(S(=O)(=O)NC(=O)NN3CCOCC3)cc2Cl)ccc1F.

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

The InChIKey is GVIXUBOJVSGXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3FN5O5S2/c1-31(2,20-5-8-23(32)25(34)14-20)28-17-36-30(40(28)21-6-9-26(35)27(15-21)44-3)46-18-19-4-7-22(16-24(19)33)47(42,43)38-29(41)37-39-10-12-45-13-11-39/h4-9,14-17H,10-13,18H2,1-3H3,(H2,37,38,41).

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

1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea has a molecular weight of 743.11 g/mol, XLogP of 6.83, 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-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-morpholin-4-ylurea is sourced from PubChem (CID 66741206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).