2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

C28H27BrN4O3S — CID 98059755

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccccc3)c2C)c1
InChIInChI=1S/C28H27BrN4O3S/c1-20-8-7-9-26(16-20)33-21(2)17-23(22(33)3)18-30-31-28(34)19-32(25-14-12-24(29)13-15-25)37(35,36)27-10-5-4-6-11-27/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-
InChIKeyRABHHKUPZZOTRH-YKQZZPSBSA-N
MW579.52 g/mol
LogP5.51
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98059755) has the molecular formula C28H27BrN4O3S and a molecular weight of 579.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
PubChem CID98059755
Molecular FormulaC28H27BrN4O3S
Molecular Weight579.52 g/mol
Exact Mass578.10
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccccc3)c2C)c1
InChIInChI=1S/C28H27BrN4O3S/c1-20-8-7-9-26(16-20)33-21(2)17-23(22(33)3)18-30-31-28(34)19-32(25-14-12-24(29)13-15-25)37(35,36)27-10-5-4-6-11-27/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-
InChIKeyRABHHKUPZZOTRH-YKQZZPSBSA-N
XLogP5.51
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 55.51
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-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94837634
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98091681
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126033196
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059659
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98090353
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98087091
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98082436
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060064

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 98059755) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is Cc1cccc(-n2c(C)cc(/C=N\NC(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccccc3)c2C)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is RABHHKUPZZOTRH-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H27BrN4O3S/c1-20-8-7-9-26(16-20)33-21(2)17-23(22(33)3)18-30-31-28(34)19-32(25-14-12-24(29)13-15-25)37(35,36)27-10-5-4-6-11-27/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 579.52 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98059755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).