(3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate

C25H24F2N4O5S — CID 174341859

IUPAC(3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate
SMILESCC(C)c1nc(CCOC(N)=O)n(Cc2cnc3ccccc3c2)c1S(=O)(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C25H24F2N4O5S/c1-15(2)23-24(37(33,34)36-20-11-18(26)10-19(27)12-20)31(22(30-23)7-8-35-25(28)32)14-16-9-17-5-3-4-6-21(17)29-13-16/h3-6,9-13,15H,7-8,14H2,1-2H3,(H2,28,32)
InChIKeyNAQYQCLJYZUXMK-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.29
Rot. Bonds9

About (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate

(3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate (PubChem CID 174341859) has the molecular formula C25H24F2N4O5S and a molecular weight of 530.55 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate
PubChem CID174341859
Molecular FormulaC25H24F2N4O5S
Molecular Weight530.55 g/mol
Exact Mass530.14
IUPAC Name(3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate
SMILESCC(C)c1nc(CCOC(N)=O)n(Cc2cnc3ccccc3c2)c1S(=O)(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C25H24F2N4O5S/c1-15(2)23-24(37(33,34)36-20-11-18(26)10-19(27)12-20)31(22(30-23)7-8-35-25(28)32)14-16-9-17-5-3-4-6-21(17)29-13-16/h3-6,9-13,15H,7-8,14H2,1-2H3,(H2,28,32)
InChIKeyNAQYQCLJYZUXMK-UHFFFAOYSA-N
XLogP4.29
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.29
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 (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate?
The IUPAC name of (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate (CID 174341859) is (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate.
What is the SMILES notation for (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate?
The canonical SMILES for (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate is CC(C)c1nc(CCOC(N)=O)n(Cc2cnc3ccccc3c2)c1S(=O)(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate?
The InChIKey is NAQYQCLJYZUXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O5S/c1-15(2)23-24(37(33,34)36-20-11-18(26)10-19(27)12-20)31(22(30-23)7-8-35-25(28)32)14-16-9-17-5-3-4-6-21(17)29-13-16/h3-6,9-13,15H,7-8,14H2,1-2H3,(H2,28,32).
What are the key properties of (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate?
(3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate has a molecular weight of 530.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2-(2-carbamoyloxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate is sourced from PubChem (CID 174341859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).