1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea

C27H24N4O3S2 — CID 118715483

IUPAC1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESO=C(NCc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1
InChIInChI=1S/C27H24N4O3S2/c32-27(28-19-20-8-3-1-4-9-20)30-36(33,34)23-15-13-22(14-16-23)31-25(21-10-5-2-6-11-21)18-24(29-31)26-12-7-17-35-26/h1-17,25H,18-19H2,(H2,28,30,32)
InChIKeyCNAMVXCBEFKRAO-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.29
Rot. Bonds7

About 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea

1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (PubChem CID 118715483) has the molecular formula C27H24N4O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
PubChem CID118715483
Molecular FormulaC27H24N4O3S2
Molecular Weight516.65 g/mol
Exact Mass516.13
IUPAC Name1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESO=C(NCc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1
InChIInChI=1S/C27H24N4O3S2/c32-27(28-19-20-8-3-1-4-9-20)30-36(33,34)23-15-13-22(14-16-23)31-25(21-10-5-2-6-11-21)18-24(29-31)26-12-7-17-35-26/h1-17,25H,18-19H2,(H2,28,30,32)
InChIKeyCNAMVXCBEFKRAO-UHFFFAOYSA-N
XLogP5.29
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-Fluorophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-YL]-1-benzenesulfonamide
CID 16433437
4-[5-Thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127040263
4-[3-(4-Methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 168273856
4-(3-Phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)benzenesulfonamide
CID 168291049
1-(4-Aminosulfonylphenyl)-5-(2-thienyl)-3-(4-methanesulfonylaminophenyl)-4,5-dihydro-1H-pyrazole (6f)
CID 126842656
1-Benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715437
1-[4-(3,5-Dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea
CID 118715438
1-Butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715440
1-Benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 118715441
1-(4-Methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 118715481
1-(2-Methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715484
1-(4-Methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715485

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The IUPAC name of 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (CID 118715483) is 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The InChIKey is CNAMVXCBEFKRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S2/c32-27(28-19-20-8-3-1-4-9-20)30-36(33,34)23-15-13-22(14-16-23)31-25(21-10-5-2-6-11-21)18-24(29-31)26-12-7-17-35-26/h1-17,25H,18-19H2,(H2,28,30,32).
What are the key properties of 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea has a molecular weight of 516.65 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 118715483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).