2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide

C29H31BrF3N3O4S — CID 132643934

IUPAC2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31BrF3N3O4S/c1-4-16-34-28(38)21(3)35(18-22-10-12-24(30)13-11-22)27(37)19-36(25-7-5-6-23(17-25)29(31,32)33)41(39,40)26-14-8-20(2)9-15-26/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,34,38)
InChIKeyQEUWWAZSSKBPQY-UHFFFAOYSA-N
MW654.55 g/mol
LogP5.92
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide

2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide (PubChem CID 132643934) has the molecular formula C29H31BrF3N3O4S and a molecular weight of 654.55 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
PubChem CID132643934
Molecular FormulaC29H31BrF3N3O4S
Molecular Weight654.55 g/mol
Exact Mass653.12
IUPAC Name2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31BrF3N3O4S/c1-4-16-34-28(38)21(3)35(18-22-10-12-24(30)13-11-22)27(37)19-36(25-7-5-6-23(17-25)29(31,32)33)41(39,40)26-14-8-20(2)9-15-26/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,34,38)
InChIKeyQEUWWAZSSKBPQY-UHFFFAOYSA-N
XLogP5.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.55
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125083427
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100511666
(2R)-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100518258
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125089917
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132638184
2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132693955
(2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100578836
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132693962
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132639387
2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
CID 132687423
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693762
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125076190

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide (CID 132643934) is 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?
The InChIKey is QEUWWAZSSKBPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrF3N3O4S/c1-4-16-34-28(38)21(3)35(18-22-10-12-24(30)13-11-22)27(37)19-36(25-7-5-6-23(17-25)29(31,32)33)41(39,40)26-14-8-20(2)9-15-26/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,34,38).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?
2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide has a molecular weight of 654.55 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132643934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).