N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide

C26H25N3O3S2 — CID 5240443

IUPACN,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C26H25N3O3S2/c1-3-28(4-2)34(31,32)23-15-12-20(13-16-23)24(30)17-14-21-19-29(22-9-6-5-7-10-22)27-26(21)25-11-8-18-33-25/h5-19H,3-4H2,1-2H3
InChIKeyNDXBRMGCKICRAG-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.53
Rot. Bonds9

About N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide

N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide (PubChem CID 5240443) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide
PubChem CID5240443
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC NameN,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C26H25N3O3S2/c1-3-28(4-2)34(31,32)23-15-12-20(13-16-23)24(30)17-14-21-19-29(22-9-6-5-7-10-22)27-26(21)25-11-8-18-33-25/h5-19H,3-4H2,1-2H3
InChIKeyNDXBRMGCKICRAG-UHFFFAOYSA-N
XLogP5.53
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone
CID 72548670
1,1'-{2,6-dimethyl-4-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-diyl}diethanone
CID 1345739
2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6904822
(3-methyl-2-thienyl){1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone
CID 16189866
1-(4-Sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 76314647
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-3-ylprop-2-en-1-one
CID 137636080
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164617905
N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164619193
N-[(Z)-(4-methylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164626378
[4-(1,3-Diphenylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 16301500
N,N-dimethyl-1-phenyl-3-(2-thienyl)-1H-pyrazole-4-carboxamide
CID 976339
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 6286694

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide (CID 5240443) is N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide?
The InChIKey is NDXBRMGCKICRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-3-28(4-2)34(31,32)23-15-12-20(13-16-23)24(30)17-14-21-19-29(22-9-6-5-7-10-22)27-26(21)25-11-8-18-33-25/h5-19H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide?
N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide has a molecular weight of 491.64 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 5240443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).