2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C30H30BrN5O4S — CID 99653384

IUPAC2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3cccc(Br)c3)c2C)Cc2ccccc2)cc1
InChIInChI=1S/C30H30BrN5O4S/c1-21-16-25(22(2)36(21)28-11-7-10-26(31)17-28)18-32-34-30(38)20-35(19-24-8-5-4-6-9-24)41(39,40)29-14-12-27(13-15-29)33-23(3)37/h4-18H,19-20H2,1-3H3,(H,33,37)(H,34,38)/b32-18+
InChIKeyQVJKXYAZYRMUPQ-KCSSXMTESA-N
MW636.57 g/mol
LogP5.16
Rot. Bonds10

About 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 99653384) has the molecular formula C30H30BrN5O4S and a molecular weight of 636.57 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID99653384
Molecular FormulaC30H30BrN5O4S
Molecular Weight636.57 g/mol
Exact Mass635.12
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3cccc(Br)c3)c2C)Cc2ccccc2)cc1
InChIInChI=1S/C30H30BrN5O4S/c1-21-16-25(22(2)36(21)28-11-7-10-26(31)17-28)18-32-34-30(38)20-35(19-24-8-5-4-6-9-24)41(39,40)29-14-12-27(13-15-29)33-23(3)37/h4-18H,19-20H2,1-3H3,(H,33,37)(H,34,38)/b32-18+
InChIKeyQVJKXYAZYRMUPQ-KCSSXMTESA-N
XLogP5.16
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
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-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98099964
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
CID 6086929
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98060566
2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98051926
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99655181
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98100299
N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98060601
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98060562
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060473
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dichlorophenyl)methylideneamino]acetamide
CID 3682983
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98093625
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6304688

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 99653384) is 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3cccc(Br)c3)c2C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is QVJKXYAZYRMUPQ-KCSSXMTESA-N. The full InChI is InChI=1S/C30H30BrN5O4S/c1-21-16-25(22(2)36(21)28-11-7-10-26(31)17-28)18-32-34-30(38)20-35(19-24-8-5-4-6-9-24)41(39,40)29-14-12-27(13-15-29)33-23(3)37/h4-18H,19-20H2,1-3H3,(H,33,37)(H,34,38)/b32-18+.
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 636.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 99653384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).