2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide

C25H24BrN3O4S — CID 126117050

IUPAC2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24BrN3O4S/c1-3-15-27-25(31)22-9-4-5-10-23(22)28-24(30)17-29(20-8-6-7-19(26)16-20)34(32,33)21-13-11-18(2)12-14-21/h3-14,16H,1,15,17H2,2H3,(H,27,31)(H,28,30)
InChIKeyYGPGKEGZFJLVDM-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.51
Rot. Bonds9

About 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide (PubChem CID 126117050) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
PubChem CID126117050
Molecular FormulaC25H24BrN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.07
IUPAC Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24BrN3O4S/c1-3-15-27-25(31)22-9-4-5-10-23(22)28-24(30)17-29(20-8-6-7-19(26)16-20)34(32,33)21-13-11-18(2)12-14-21/h3-14,16H,1,15,17H2,2H3,(H,27,31)(H,28,30)
InChIKeyYGPGKEGZFJLVDM-UHFFFAOYSA-N
XLogP4.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-prop-2-enylbenzamide
CID 126129090
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1005944
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 126319908
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126032018
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2,4-difluorophenyl)acetamide
CID 126030529
N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126032749
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[2-(N-methylanilino)ethyl]acetamide
CID 30214262
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171324
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 126265123
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126412634
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-ethylphenyl)acetamide
CID 30169534

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide (CID 126117050) is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The InChIKey is YGPGKEGZFJLVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-3-15-27-25(31)22-9-4-5-10-23(22)28-24(30)17-29(20-8-6-7-19(26)16-20)34(32,33)21-13-11-18(2)12-14-21/h3-14,16H,1,15,17H2,2H3,(H,27,31)(H,28,30).
What are the key properties of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide?
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide has a molecular weight of 542.46 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 126117050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).