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

IUPAC3-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
SMILESCOc1cc(C(C)(C)c2cnc(COc3c(F)cc(S(=O)(=O)N(C)CCCN(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=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
InChIKeyIMALRVBTKCNEPL-UHFFFAOYSA-N
MW681.63 g/mol
LogP6.94
Rot. Bonds13

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 Name3-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 CID123381285
Molecular FormulaC32H36Cl2F2N4O4S
Molecular Weight681.63 g/mol
Exact Mass680.18
IUPAC Name3-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
SMILESCOc1cc(C(C)(C)c2cnc(COc3c(F)cc(S(=O)(=O)N(C)CCCN(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=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
InChIKeyIMALRVBTKCNEPL-UHFFFAOYSA-N
XLogP6.94
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).