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

C27H25ClN4O3S — CID 126031098

IUPAC2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H25ClN4O3S/c1-20-17-22(21(2)32(20)25-11-7-4-8-12-25)18-29-30-27(33)19-31(24-9-5-3-6-10-24)36(34,35)26-15-13-23(28)14-16-26/h3-18H,19H2,1-2H3,(H,30,33)/b29-18-
InChIKeyCIALSVOIOATEFH-MIXAMLLLSA-N
MW521.04 g/mol
LogP5.09
Rot. Bonds8

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

2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (PubChem CID 126031098) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
PubChem CID126031098
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC Name2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H25ClN4O3S/c1-20-17-22(21(2)32(20)25-11-7-4-8-12-25)18-29-30-27(33)19-31(24-9-5-3-6-10-24)36(34,35)26-15-13-23(28)14-16-26/h3-18H,19H2,1-2H3,(H,30,33)/b29-18-
InChIKeyCIALSVOIOATEFH-MIXAMLLLSA-N
XLogP5.09
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 55.09
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-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034875
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060269
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)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126033196
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059898
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060243
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126121826
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-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (CID 126031098) is 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The InChIKey is CIALSVOIOATEFH-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-20-17-22(21(2)32(20)25-11-7-4-8-12-25)18-29-30-27(33)19-31(24-9-5-3-6-10-24)36(34,35)26-15-13-23(28)14-16-26/h3-18H,19H2,1-2H3,(H,30,33)/b29-18-.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide has a molecular weight of 521.04 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 126031098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).