ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate

C29H28ClF2N3O5S2 — CID 90906638

IUPACethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate
SMILESCCNC(=O)OS(=O)(=O)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C29H28ClF2N3O5S2/c1-5-33-28(36)40-42(37,38)22-12-6-18(24(32)15-22)17-41-27-34-16-26(35(27)21-10-8-20(31)9-11-21)29(2,3)19-7-13-23(30)25(14-19)39-4/h6-16H,5,17H2,1-4H3,(H,33,36)
InChIKeyPQJPHBYCVGVOPG-UHFFFAOYSA-N
MW636.14 g/mol
LogP6.87
Rot. Bonds10

About ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate

ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate (PubChem CID 90906638) has the molecular formula C29H28ClF2N3O5S2 and a molecular weight of 636.14 g/mol. Its IUPAC name is ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate.

Molecular Properties

Compound Nameethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate
PubChem CID90906638
Molecular FormulaC29H28ClF2N3O5S2
Molecular Weight636.14 g/mol
Exact Mass635.11
IUPAC Nameethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate
SMILESCCNC(=O)OS(=O)(=O)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C29H28ClF2N3O5S2/c1-5-33-28(36)40-42(37,38)22-12-6-18(24(32)15-22)17-41-27-34-16-26(35(27)21-10-8-20(31)9-11-21)29(2,3)19-7-13-23(30)25(14-19)39-4/h6-16H,5,17H2,1-4H3,(H,33,36)
InChIKeyPQJPHBYCVGVOPG-UHFFFAOYSA-N
XLogP6.87
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.14
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate?
The IUPAC name of ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate (CID 90906638) is ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate.
What is the SMILES notation for ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate?
The canonical SMILES for ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate is CCNC(=O)OS(=O)(=O)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate?
The InChIKey is PQJPHBYCVGVOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O5S2/c1-5-33-28(36)40-42(37,38)22-12-6-18(24(32)15-22)17-41-27-34-16-26(35(27)21-10-8-20(31)9-11-21)29(2,3)19-7-13-23(30)25(14-19)39-4/h6-16H,5,17H2,1-4H3,(H,33,36).
What are the key properties of ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate?
ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate has a molecular weight of 636.14 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate is sourced from PubChem (CID 90906638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).