3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide

C29H30N6O4S — CID 3256527

IUPAC3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)c1
InChIInChI=1S/C29H30N6O4S/c1-21-25(29(34-17-8-9-18-34)35(32-21)23-12-4-3-5-13-23)20-30-31-28(36)22-11-10-14-24(19-22)40(37,38)33-26-15-6-7-16-27(26)39-2/h3-7,10-16,19-20,33H,8-9,17-18H2,1-2H3,(H,31,36)
InChIKeyRPXGZCCOQIIMPO-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.35
Rot. Bonds9

About 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide

3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 3256527) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID3256527
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)c1
InChIInChI=1S/C29H30N6O4S/c1-21-25(29(34-17-8-9-18-34)35(32-21)23-12-4-3-5-13-23)20-30-31-28(36)22-11-10-14-24(19-22)40(37,38)33-26-15-6-7-16-27(26)39-2/h3-7,10-16,19-20,33H,8-9,17-18H2,1-2H3,(H,31,36)
InChIKeyRPXGZCCOQIIMPO-UHFFFAOYSA-N
XLogP4.35
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5035048
2-[2-[[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2325253
methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
CID 9291809
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 2543732
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 6900958
4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 6012797
2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 3490670
N-[(Z)-furan-2-ylmethylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 7612588
3-[(2-chlorophenyl)sulfamoyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 2327297
N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 137264833
N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254
3-[(cyclopropanecarbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2666822

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide (CID 3256527) is 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)c1.
What is the InChIKey of 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is RPXGZCCOQIIMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-21-25(29(34-17-8-9-18-34)35(32-21)23-12-4-3-5-13-23)20-30-31-28(36)22-11-10-14-24(19-22)40(37,38)33-26-15-6-7-16-27(26)39-2/h3-7,10-16,19-20,33H,8-9,17-18H2,1-2H3,(H,31,36).
What are the key properties of 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide?
3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 558.66 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 3256527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).