2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide

C29H29BrN4O3S — CID 98060566

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C29H29BrN4O3S/c1-22-19-25(23(2)34(22)27-11-7-4-8-12-27)20-31-32-29(35)21-33(18-17-24-9-5-3-6-10-24)38(36,37)28-15-13-26(30)14-16-28/h3-16,19-20H,17-18,21H2,1-2H3,(H,32,35)/b31-20+
InChIKeySLLWAJURIQKCRL-AJBULDERSA-N
MW593.55 g/mol
LogP5.24
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (PubChem CID 98060566) has the molecular formula C29H29BrN4O3S and a molecular weight of 593.55 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
PubChem CID98060566
Molecular FormulaC29H29BrN4O3S
Molecular Weight593.55 g/mol
Exact Mass592.11
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C29H29BrN4O3S/c1-22-19-25(23(2)34(22)27-11-7-4-8-12-27)20-31-32-29(35)21-33(18-17-24-9-5-3-6-10-24)38(36,37)28-15-13-26(30)14-16-28/h3-16,19-20H,17-18,21H2,1-2H3,(H,32,35)/b31-20+
InChIKeySLLWAJURIQKCRL-AJBULDERSA-N
XLogP5.24
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 55.24
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

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-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98051926
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 6090447
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 45374228
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99653384
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6068631
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99655181
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98093782
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 98083596
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136916324

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (CID 98060566) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is Cc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The InChIKey is SLLWAJURIQKCRL-AJBULDERSA-N. The full InChI is InChI=1S/C29H29BrN4O3S/c1-22-19-25(23(2)34(22)27-11-7-4-8-12-27)20-31-32-29(35)21-33(18-17-24-9-5-3-6-10-24)38(36,37)28-15-13-26(30)14-16-28/h3-16,19-20H,17-18,21H2,1-2H3,(H,32,35)/b31-20+.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide has a molecular weight of 593.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 98060566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).