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

C32H35Cl2FN6O6S3 — CID 66741510

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

1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea (PubChem CID 66741510) has the molecular formula C32H35Cl2FN6O6S3 and a molecular weight of 785.77 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea
• PubChem CID: 66741510
• Molecular Formula: C32H35Cl2FN6O6S3
• Molecular Weight: 785.77 g/mol
• Exact Mass: 784.11
• IUPAC Name: 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea
• SMILES: COc1cc(-n2c(C(C)(C)c3ccc(S(N)(=O)=O)c(Cl)c3)cnc2SCc2ccc(S(=O)(=O)NC(=O)NN3CCCCC3)cc2Cl)ccc1F
• InChI: InChI=1S/C32H35Cl2FN6O6S3/c1-32(2,21-8-12-28(25(34)15-21)49(36,43)44)29-18-37-31(41(29)22-9-11-26(35)27(16-22)47-3)48-19-20-7-10-23(17-24(20)33)50(45,46)39-30(42)38-40-13-5-4-6-14-40/h7-12,15-18H,4-6,13-14,19H2,1-3H3,(H2,36,43,44)(H2,38,39,42)
• InChIKey: YWKATEFZKDGOSF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 165.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea (CID 66741510) is 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea.

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

The canonical SMILES for 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea is COc1cc(-n2c(C(C)(C)c3ccc(S(N)(=O)=O)c(Cl)c3)cnc2SCc2ccc(S(=O)(=O)NC(=O)NN3CCCCC3)cc2Cl)ccc1F.

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

The InChIKey is YWKATEFZKDGOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2FN6O6S3/c1-32(2,21-8-12-28(25(34)15-21)49(36,43)44)29-18-37-31(41(29)22-9-11-26(35)27(16-22)47-3)48-19-20-7-10-23(17-24(20)33)50(45,46)39-30(42)38-40-13-5-4-6-14-40/h7-12,15-18H,4-6,13-14,19H2,1-3H3,(H2,36,43,44)(H2,38,39,42).

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

1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea has a molecular weight of 785.77 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[5-[2-(3-chloro-4-sulfamoylphenyl)propan-2-yl]-1-(4-fluoro-3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-piperidin-1-ylurea is sourced from PubChem (CID 66741510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).