2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide

C29H26BrN3O4S — CID 126123469

IUPAC2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESO=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C29H26BrN3O4S/c30-23-15-17-24(18-16-23)33(38(36,37)25-11-5-2-6-12-25)21-28(34)32-27-14-8-7-13-26(27)29(35)31-20-19-22-9-3-1-4-10-22/h1-18H,19-21H2,(H,31,35)(H,32,34)
InChIKeyNNUDDQNAUUHQQX-UHFFFAOYSA-N
MW592.52 g/mol
LogP5.26
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide

2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 126123469) has the molecular formula C29H26BrN3O4S and a molecular weight of 592.52 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID126123469
Molecular FormulaC29H26BrN3O4S
Molecular Weight592.52 g/mol
Exact Mass591.08
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESO=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C29H26BrN3O4S/c30-23-15-17-24(18-16-23)33(38(36,37)25-11-5-2-6-12-25)21-28(34)32-27-14-8-7-13-26(27)29(35)31-20-19-22-9-3-1-4-10-22/h1-18H,19-21H2,(H,31,35)(H,32,34)
InChIKeyNNUDDQNAUUHQQX-UHFFFAOYSA-N
XLogP5.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126123123
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-benzylbenzamide
CID 126032953
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126126465
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]benzamide
CID 126032170
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126135286
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126413618
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2-bromophenyl)acetamide
CID 43891619
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 126319908
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145187
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
CID 126035787
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-N-propylbenzamide
CID 21372646
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-prop-2-enylbenzamide
CID 126129090

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide (CID 126123469) is 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide is O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is NNUDDQNAUUHQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O4S/c30-23-15-17-24(18-16-23)33(38(36,37)25-11-5-2-6-12-25)21-28(34)32-27-14-8-7-13-26(27)29(35)31-20-19-22-9-3-1-4-10-22/h1-18H,19-21H2,(H,31,35)(H,32,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 592.52 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 126123469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).