4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide

C21H22N4O3S2 — CID 155539820

IUPAC4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-15-2-4-16(5-3-15)20-14-19(21(26)24-10-12-29-13-11-24)23-25(20)17-6-8-18(9-7-17)30(22,27)28/h2-9,14H,10-13H2,1H3,(H2,22,27,28)
InChIKeyOHDMAECPEMYHBV-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.68
Rot. Bonds4

About 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 155539820) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID155539820
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-15-2-4-16(5-3-15)20-14-19(21(26)24-10-12-29-13-11-24)23-25(20)17-6-8-18(9-7-17)30(22,27)28/h2-9,14H,10-13H2,1H3,(H2,22,27,28)
InChIKeyOHDMAECPEMYHBV-UHFFFAOYSA-N
XLogP2.68
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide (CID 155539820) is 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is OHDMAECPEMYHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-15-2-4-16(5-3-15)20-14-19(21(26)24-10-12-29-13-11-24)23-25(20)17-6-8-18(9-7-17)30(22,27)28/h2-9,14H,10-13H2,1H3,(H2,22,27,28).
What are the key properties of 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 442.57 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155539820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).