2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

C28H32BrN3O4S — CID 132693762

IUPAC2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32BrN3O4S/c1-4-18-30-28(34)22(3)31(19-23-8-6-5-7-9-23)27(33)20-32(25-14-12-24(29)13-15-25)37(35,36)26-16-10-21(2)11-17-26/h5-17,22H,4,18-20H2,1-3H3,(H,30,34)
InChIKeyFQIGVIIHZDQVOX-UHFFFAOYSA-N
MW586.55 g/mol
LogP4.90
Rot. Bonds11

About 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132693762) has the molecular formula C28H32BrN3O4S and a molecular weight of 586.55 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132693762
Molecular FormulaC28H32BrN3O4S
Molecular Weight586.55 g/mol
Exact Mass585.13
IUPAC Name2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32BrN3O4S/c1-4-18-30-28(34)22(3)31(19-23-8-6-5-7-9-23)27(33)20-32(25-14-12-24(29)13-15-25)37(35,36)26-16-10-21(2)11-17-26/h5-17,22H,4,18-20H2,1-3H3,(H,30,34)
InChIKeyFQIGVIIHZDQVOX-UHFFFAOYSA-N
XLogP4.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132691872
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132695334
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635729
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132633194
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132638184
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132638179
2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132696548
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132678935
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-butylpropanamide
CID 100573959
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132695482
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132753445
(2R)-2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125061520

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132693762) is 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is FQIGVIIHZDQVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O4S/c1-4-18-30-28(34)22(3)31(19-23-8-6-5-7-9-23)27(33)20-32(25-14-12-24(29)13-15-25)37(35,36)26-16-10-21(2)11-17-26/h5-17,22H,4,18-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 586.55 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132693762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).