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

C22H24N4O4S2 — CID 155514534

IUPAC4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCOc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H24N4O4S2/c1-2-30-18-7-3-16(4-8-18)21-15-20(22(27)25-11-13-31-14-12-25)24-26(21)17-5-9-19(10-6-17)32(23,28)29/h3-10,15H,2,11-14H2,1H3,(H2,23,28,29)
InChIKeyPNFONPPWAARBNJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.77
Rot. Bonds6

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

4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 155514534) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID155514534
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCOc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H24N4O4S2/c1-2-30-18-7-3-16(4-8-18)21-15-20(22(27)25-11-13-31-14-12-25)24-26(21)17-5-9-19(10-6-17)32(23,28)29/h3-10,15H,2,11-14H2,1H3,(H2,23,28,29)
InChIKeyPNFONPPWAARBNJ-UHFFFAOYSA-N
XLogP2.77
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide (CID 155514534) is 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide is CCOc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is PNFONPPWAARBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-2-30-18-7-3-16(4-8-18)21-15-20(22(27)25-11-13-31-14-12-25)24-26(21)17-5-9-19(10-6-17)32(23,28)29/h3-10,15H,2,11-14H2,1H3,(H2,23,28,29).
What are the key properties of 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 472.59 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155514534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).