N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide

C27H24BrClN4O3S — CID 126034875

IUPACN-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C27H24BrClN4O3S/c1-19-16-21(20(2)33(19)26-11-7-6-10-25(26)28)17-30-31-27(34)18-32(23-8-4-3-5-9-23)37(35,36)24-14-12-22(29)13-15-24/h3-17H,18H2,1-2H3,(H,31,34)/b30-17-
InChIKeyMMRFWTSURGGDSS-LQNQUEJISA-N
MW599.94 g/mol
LogP5.86
Rot. Bonds8

About N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide

N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide (PubChem CID 126034875) has the molecular formula C27H24BrClN4O3S and a molecular weight of 599.94 g/mol. Its IUPAC name is N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
PubChem CID126034875
Molecular FormulaC27H24BrClN4O3S
Molecular Weight599.94 g/mol
Exact Mass598.04
IUPAC NameN-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C27H24BrClN4O3S/c1-19-16-21(20(2)33(19)26-11-7-6-10-25(26)28)17-30-31-27(34)18-32(23-8-4-3-5-9-23)37(35,36)24-14-12-22(29)13-15-24/h3-17H,18H2,1-2H3,(H,31,34)/b30-17-
InChIKeyMMRFWTSURGGDSS-LQNQUEJISA-N
XLogP5.86
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.94
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060263
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060269
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100305
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059409
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100293
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059981
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98076446
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126142529

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide (CID 126034875) is N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1ccccc1Br.
What is the InChIKey of N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide?
The InChIKey is MMRFWTSURGGDSS-LQNQUEJISA-N. The full InChI is InChI=1S/C27H24BrClN4O3S/c1-19-16-21(20(2)33(19)26-11-7-6-10-25(26)28)17-30-31-27(34)18-32(23-8-4-3-5-9-23)37(35,36)24-14-12-22(29)13-15-24/h3-17H,18H2,1-2H3,(H,31,34)/b30-17-.
What are the key properties of N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide?
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide has a molecular weight of 599.94 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126034875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).