N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide

C25H18N4O4S — CID 5234334

IUPACN-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H18N4O4S/c30-25-22(15-18-9-7-8-14-23(18)33-25)24-19(17-29(27-24)20-10-3-1-4-11-20)16-26-28-34(31,32)21-12-5-2-6-13-21/h1-17,28H
InChIKeyIELUSWNFXJWOTJ-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.96
Rot. Bonds6

About N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide

N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 5234334) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID5234334
Molecular FormulaC25H18N4O4S
Molecular Weight470.51 g/mol
Exact Mass470.10
IUPAC NameN-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H18N4O4S/c30-25-22(15-18-9-7-8-14-23(18)33-25)24-19(17-29(27-24)20-10-3-1-4-11-20)16-26-28-34(31,32)21-12-5-2-6-13-21/h1-17,28H
InChIKeyIELUSWNFXJWOTJ-UHFFFAOYSA-N
XLogP3.96
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1360492
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6896191
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 155815743
N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6899688
N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 23931111

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 5234334) is N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide is O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=NNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is IELUSWNFXJWOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S/c30-25-22(15-18-9-7-8-14-23(18)33-25)24-19(17-29(27-24)20-10-3-1-4-11-20)16-26-28-34(31,32)21-12-5-2-6-13-21/h1-17,28H.
What are the key properties of N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 470.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5234334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).