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

C30H31BrN4O3S — CID 98060562

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C30H31BrN4O3S/c1-22-9-13-28(14-10-22)35-23(2)19-26(24(35)3)20-32-33-30(36)21-34(18-17-25-7-5-4-6-8-25)39(37,38)29-15-11-27(31)12-16-29/h4-16,19-20H,17-18,21H2,1-3H3,(H,33,36)/b32-20+
InChIKeyCODUXRDHJXLHDJ-UZWMFBFFSA-N
MW607.57 g/mol
LogP5.55
Rot. Bonds10

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

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98060562) has the molecular formula C30H31BrN4O3S and a molecular weight of 607.57 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
PubChem CID98060562
Molecular FormulaC30H31BrN4O3S
Molecular Weight607.57 g/mol
Exact Mass606.13
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C30H31BrN4O3S/c1-22-9-13-28(14-10-22)35-23(2)19-26(24(35)3)20-32-33-30(36)21-34(18-17-25-7-5-4-6-8-25)39(37,38)29-15-11-27(31)12-16-29/h4-16,19-20H,17-18,21H2,1-3H3,(H,33,36)/b32-20+
InChIKeyCODUXRDHJXLHDJ-UZWMFBFFSA-N
XLogP5.55
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.57
LogP ≤ 55.55
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-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-[(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-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98093625
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6068631
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99653384
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99655181
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-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98099964
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 98060562) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)c2C)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is CODUXRDHJXLHDJ-UZWMFBFFSA-N. The full InChI is InChI=1S/C30H31BrN4O3S/c1-22-9-13-28(14-10-22)35-23(2)19-26(24(35)3)20-32-33-30(36)21-34(18-17-25-7-5-4-6-8-25)39(37,38)29-15-11-27(31)12-16-29/h4-16,19-20H,17-18,21H2,1-3H3,(H,33,36)/b32-20+.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 607.57 g/mol, XLogP of 5.55, 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-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98060562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).