3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide

C32H36Cl2F2N4O4S — CID 123381285

About 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide

3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide (PubChem CID 123381285) has the molecular formula C32H36Cl2F2N4O4S and a molecular weight of 681.63 g/mol. Its IUPAC name is 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide
• PubChem CID: 123381285
• Molecular Formula: C32H36Cl2F2N4O4S
• Molecular Weight: 681.63 g/mol
• Exact Mass: 680.18
• IUPAC Name: 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide
• SMILES: COc1cc(C(C)(C)c2cnc(COc3c(F)cc(S(=O)(=O)N(C)CCCN(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C32H36Cl2F2N4O4S/c1-32(2,21-8-13-25(33)28(16-21)43-6)29-19-37-30(40(29)23-11-9-22(35)10-12-23)20-44-31-26(34)17-24(18-27(31)36)45(41,42)39(5)15-7-14-38(3)4/h8-13,16-19H,7,14-15,20H2,1-6H3
• InChIKey: IMALRVBTKCNEPL-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide?

The IUPAC name of 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide (CID 123381285) is 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide?

The canonical SMILES for 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide is COc1cc(C(C)(C)c2cnc(COc3c(F)cc(S(=O)(=O)N(C)CCCN(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide?

The InChIKey is IMALRVBTKCNEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2F2N4O4S/c1-32(2,21-8-13-25(33)28(16-21)43-6)29-19-37-30(40(29)23-11-9-22(35)10-12-23)20-44-31-26(34)17-24(18-27(31)36)45(41,42)39(5)15-7-14-38(3)4/h8-13,16-19H,7,14-15,20H2,1-6H3.

What are the key properties of 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide?

3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide has a molecular weight of 681.63 g/mol, XLogP of 6.94, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 123381285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).