2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C29H29BrN4O4S — CID 98076446

IUPAC2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccccc2Br)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H29BrN4O4S/c1-4-38-28-17-11-10-16-27(28)33(39(36,37)24-12-6-5-7-13-24)20-29(35)32-31-19-23-18-21(2)34(22(23)3)26-15-9-8-14-25(26)30/h5-19H,4,20H2,1-3H3,(H,32,35)/b31-19-
InChIKeyPRGVVNKMAKJXDY-DXJNIWACSA-N
MW609.55 g/mol
LogP5.60
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98076446) has the molecular formula C29H29BrN4O4S and a molecular weight of 609.55 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID98076446
Molecular FormulaC29H29BrN4O4S
Molecular Weight609.55 g/mol
Exact Mass608.11
IUPAC Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccccc2Br)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H29BrN4O4S/c1-4-38-28-17-11-10-16-27(28)33(39(36,37)24-12-6-5-7-13-24)20-29(35)32-31-19-23-18-21(2)34(22(23)3)26-15-9-8-14-25(26)30/h5-19H,4,20H2,1-3H3,(H,32,35)/b31-19-
InChIKeyPRGVVNKMAKJXDY-DXJNIWACSA-N
XLogP5.60
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 55.60
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-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126147690
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091002
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034875
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091019
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059409
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92684823
N-[(Z)-(2-bromophenyl)methylideneamino]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 126189694
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 94838348
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033932
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98059199
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 98083305

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98076446) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CCOc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccccc2Br)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is PRGVVNKMAKJXDY-DXJNIWACSA-N. The full InChI is InChI=1S/C29H29BrN4O4S/c1-4-38-28-17-11-10-16-27(28)33(39(36,37)24-12-6-5-7-13-24)20-29(35)32-31-19-23-18-21(2)34(22(23)3)26-15-9-8-14-25(26)30/h5-19H,4,20H2,1-3H3,(H,32,35)/b31-19-.
What are the key properties of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 609.55 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98076446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).