N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

C31H25ClN4O4S — CID 4830684

IUPACN-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)ccc1Cl
InChIInChI=1S/C31H25ClN4O4S/c1-40-28-15-9-8-14-27(28)35-41(38,39)29-20-24(17-18-26(29)32)33-30(37)19-16-23-21-36(25-12-6-3-7-13-25)34-31(23)22-10-4-2-5-11-22/h2-21,35H,1H3,(H,33,37)
InChIKeyFXEGQYMHABRWEE-UHFFFAOYSA-N
MW585.09 g/mol
LogP6.65
Rot. Bonds9

About N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (PubChem CID 4830684) has the molecular formula C31H25ClN4O4S and a molecular weight of 585.09 g/mol. Its IUPAC name is N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
PubChem CID4830684
Molecular FormulaC31H25ClN4O4S
Molecular Weight585.09 g/mol
Exact Mass584.13
IUPAC NameN-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)ccc1Cl
InChIInChI=1S/C31H25ClN4O4S/c1-40-28-15-9-8-14-27(28)35-41(38,39)29-20-24(17-18-26(29)32)33-30(37)19-16-23-21-36(25-12-6-3-7-13-25)34-31(23)22-10-4-2-5-11-22/h2-21,35H,1H3,(H,33,37)
InChIKeyFXEGQYMHABRWEE-UHFFFAOYSA-N
XLogP6.65
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.09
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4836554
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-phenylimidazole-4-carboxamide
CID 17422285
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32848328
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 26243311
3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783158
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
(E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 75535278
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 6900958
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 24673583

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (CID 4830684) is N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is FXEGQYMHABRWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O4S/c1-40-28-15-9-8-14-27(28)35-41(38,39)29-20-24(17-18-26(29)32)33-30(37)19-16-23-21-36(25-12-6-3-7-13-25)34-31(23)22-10-4-2-5-11-22/h2-21,35H,1H3,(H,33,37).
What are the key properties of N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 585.09 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 4830684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).