2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

C29H34BrN3O4S2 — CID 132641229

IUPAC2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H34BrN3O4S2/c1-5-17-31-29(35)22(3)32(19-23-7-6-8-24(30)18-23)28(34)20-33(25-11-9-21(2)10-12-25)39(36,37)27-15-13-26(38-4)14-16-27/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35)
InChIKeyFLRHGLMLGPYOFY-UHFFFAOYSA-N
MW632.65 g/mol
LogP5.62
Rot. Bonds12

About 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132641229) has the molecular formula C29H34BrN3O4S2 and a molecular weight of 632.65 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132641229
Molecular FormulaC29H34BrN3O4S2
Molecular Weight632.65 g/mol
Exact Mass631.12
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H34BrN3O4S2/c1-5-17-31-29(35)22(3)32(19-23-7-6-8-24(30)18-23)28(34)20-33(25-11-9-21(2)10-12-25)39(36,37)27-15-13-26(38-4)14-16-27/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35)
InChIKeyFLRHGLMLGPYOFY-UHFFFAOYSA-N
XLogP5.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635729
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 132640466
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133151819
2-[(3-bromophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635722
2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132697145
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211405
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151830
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132642921
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125075467
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133151823
2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132697142
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693762

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132641229) is 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is FLRHGLMLGPYOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O4S2/c1-5-17-31-29(35)22(3)32(19-23-7-6-8-24(30)18-23)28(34)20-33(25-11-9-21(2)10-12-25)39(36,37)27-15-13-26(38-4)14-16-27/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 632.65 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132641229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).