2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

C33H34N6O4S — CID 98087091

IUPAC2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(=O)CN(c3c(C)n(C)n(-c4ccccc4)c3=O)S(=O)(=O)c3ccccc3)c2C)c1
InChIInChI=1S/C33H34N6O4S/c1-23-13-12-16-29(19-23)38-24(2)20-27(25(38)3)21-34-35-31(40)22-37(44(42,43)30-17-10-7-11-18-30)32-26(4)36(5)39(33(32)41)28-14-8-6-9-15-28/h6-21H,22H2,1-5H3,(H,35,40)/b34-21-
InChIKeyNUNMZRACLHSQRK-ZXSNDDASSA-N
MW610.74 g/mol
LogP4.55
Rot. Bonds9

About 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98087091) has the molecular formula C33H34N6O4S and a molecular weight of 610.74 g/mol. Its IUPAC name is 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
PubChem CID98087091
Molecular FormulaC33H34N6O4S
Molecular Weight610.74 g/mol
Exact Mass610.24
IUPAC Name2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(=O)CN(c3c(C)n(C)n(-c4ccccc4)c3=O)S(=O)(=O)c3ccccc3)c2C)c1
InChIInChI=1S/C33H34N6O4S/c1-23-13-12-16-29(19-23)38-24(2)20-27(25(38)3)21-34-35-31(40)22-37(44(42,43)30-17-10-7-11-18-30)32-26(4)36(5)39(33(32)41)28-14-8-6-9-15-28/h6-21H,22H2,1-5H3,(H,35,40)/b34-21-
InChIKeyNUNMZRACLHSQRK-ZXSNDDASSA-N
XLogP4.55
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94837634
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126192089
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98091681
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059659
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98058977
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 124544400
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059075
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126033196

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 98087091) is 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is Cc1cccc(-n2c(C)cc(/C=N\NC(=O)CN(c3c(C)n(C)n(-c4ccccc4)c3=O)S(=O)(=O)c3ccccc3)c2C)c1.
What is the InChIKey of 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is NUNMZRACLHSQRK-ZXSNDDASSA-N. The full InChI is InChI=1S/C33H34N6O4S/c1-23-13-12-16-29(19-23)38-24(2)20-27(25(38)3)21-34-35-31(40)22-37(44(42,43)30-17-10-7-11-18-30)32-26(4)36(5)39(33(32)41)28-14-8-6-9-15-28/h6-21H,22H2,1-5H3,(H,35,40)/b34-21-.
What are the key properties of 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 610.74 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98087091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).