N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C30H30Cl2N4O4S — CID 124535282

IUPACN-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H30Cl2N4O4S/c1-19-6-10-25(11-7-19)41(38,39)35(28-14-20(2)8-13-29(28)40-5)18-30(37)34-33-17-23-15-21(3)36(22(23)4)24-9-12-26(31)27(32)16-24/h6-17H,18H2,1-5H3,(H,34,37)/b33-17-
InChIKeyCOWWORJXGAVSBI-FZPRHHONSA-N
MW613.57 g/mol
LogP6.37
Rot. Bonds9

About N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 124535282) has the molecular formula C30H30Cl2N4O4S and a molecular weight of 613.57 g/mol. Its IUPAC name is N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID124535282
Molecular FormulaC30H30Cl2N4O4S
Molecular Weight613.57 g/mol
Exact Mass612.14
IUPAC NameN-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H30Cl2N4O4S/c1-19-6-10-25(11-7-19)41(38,39)35(28-14-20(2)8-13-29(28)40-5)18-30(37)34-33-17-23-15-21(3)36(22(23)4)24-9-12-26(31)27(32)16-24/h6-17H,18H2,1-5H3,(H,34,37)/b33-17-
InChIKeyCOWWORJXGAVSBI-FZPRHHONSA-N
XLogP6.37
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 56.37
H-Bond Donors ≤ 51
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

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98097273
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99677149
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059659
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126192089
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126137020
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99674396
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 92644335
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059140
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98091681
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126119445
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091019
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033932

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 124535282) is N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(C)cc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is COWWORJXGAVSBI-FZPRHHONSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4S/c1-19-6-10-25(11-7-19)41(38,39)35(28-14-20(2)8-13-29(28)40-5)18-30(37)34-33-17-23-15-21(3)36(22(23)4)24-9-12-26(31)27(32)16-24/h6-17H,18H2,1-5H3,(H,34,37)/b33-17-.
What are the key properties of N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 613.57 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 124535282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).