N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C27H20ClN5O6S — CID 127051924

IUPACN-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C27H20ClN5O6S/c1-38-18-10-6-16(7-11-18)23-14-22(32-33(23)17-8-12-19(13-9-17)40(29,36)37)26(34)31-30-15-21-25(28)20-4-2-3-5-24(20)39-27(21)35/h2-15H,1H3,(H,31,34)(H2,29,36,37)/b30-15+
InChIKeyWTKXNYQLUXPOLK-FJEPWZHXSA-N
MW578.01 g/mol
LogP3.72
Rot. Bonds7

About N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 127051924) has the molecular formula C27H20ClN5O6S and a molecular weight of 578.01 g/mol. Its IUPAC name is N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID127051924
Molecular FormulaC27H20ClN5O6S
Molecular Weight578.01 g/mol
Exact Mass577.08
IUPAC NameN-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C27H20ClN5O6S/c1-38-18-10-6-16(7-11-18)23-14-22(32-33(23)17-8-12-19(13-9-17)40(29,36)37)26(34)31-30-15-21-25(28)20-4-2-3-5-24(20)39-27(21)35/h2-15H,1H3,(H,31,34)(H2,29,36,37)/b30-15+
InChIKeyWTKXNYQLUXPOLK-FJEPWZHXSA-N
XLogP3.72
TPSA158.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.01
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 127051106
N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 127049136
5-(4-methoxyphenyl)-N-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315479
4-[1-(4-methoxyphenyl)-3-propanoylpyrazol-5-yl]benzenesulfonamide
CID 162670996
1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 164618454
bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium
CID 175018714
2-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetamide
CID 139817988
N-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 52650371
1-hydroxy-1-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]urea
CID 87973346
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164628544
N-tert-butyl-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315560
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 10523251

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 127051924) is N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is WTKXNYQLUXPOLK-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H20ClN5O6S/c1-38-18-10-6-16(7-11-18)23-14-22(32-33(23)17-8-12-19(13-9-17)40(29,36)37)26(34)31-30-15-21-25(28)20-4-2-3-5-24(20)39-27(21)35/h2-15H,1H3,(H,31,34)(H2,29,36,37)/b30-15+.
What are the key properties of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 578.01 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 127051924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).