N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

C27H25ClN4O4S — CID 6904566

IUPACN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c2)cc1
InChIInChI=1S/C27H25ClN4O4S/c1-18-15-21(19(2)32(18)24-11-7-22(28)8-12-24)17-29-30-27(33)20-5-4-6-26(16-20)37(34,35)31-23-9-13-25(36-3)14-10-23/h4-17,31H,1-3H3,(H,30,33)/b29-17+
InChIKeyMJGOUSIZQPCHBT-STBIYBPSSA-N
MW537.04 g/mol
LogP5.32
Rot. Bonds8

About N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 6904566) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
PubChem CID6904566
Molecular FormulaC27H25ClN4O4S
Molecular Weight537.04 g/mol
Exact Mass536.13
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c2)cc1
InChIInChI=1S/C27H25ClN4O4S/c1-18-15-21(19(2)32(18)24-11-7-22(28)8-12-24)17-29-30-27(33)20-5-4-6-26(16-20)37(34,35)31-23-9-13-25(36-3)14-10-23/h4-17,31H,1-3H3,(H,30,33)/b29-17+
InChIKeyMJGOUSIZQPCHBT-STBIYBPSSA-N
XLogP5.32
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2434148
ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6151506
3-[(4-methoxyphenyl)sulfamoyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 8972293
N-[(4-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2361346
3-[(4-chlorophenyl)sulfamoyl]-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2332623
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 135852564
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 42991112
4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
CID 6904564
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
3-[(4-chlorophenyl)sulfamoyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6904494

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (CID 6904566) is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c2)cc1.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is MJGOUSIZQPCHBT-STBIYBPSSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-18-15-21(19(2)32(18)24-11-7-22(28)8-12-24)17-29-30-27(33)20-5-4-6-26(16-20)37(34,35)31-23-9-13-25(36-3)14-10-23/h4-17,31H,1-3H3,(H,30,33)/b29-17+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 537.04 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 6904566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).