2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide

C22H27BrClN3O4S — CID 132687225

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C22H27BrClN3O4S/c1-4-13-25-22(29)16(2)26(14-17-9-5-7-11-19(17)24)21(28)15-27(32(3,30)31)20-12-8-6-10-18(20)23/h5-12,16H,4,13-15H2,1-3H3,(H,25,29)
InChIKeyGHHJGGYJQWWLRD-UHFFFAOYSA-N
MW544.90 g/mol
LogP3.81
Rot. Bonds10

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132687225) has the molecular formula C22H27BrClN3O4S and a molecular weight of 544.90 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132687225
Molecular FormulaC22H27BrClN3O4S
Molecular Weight544.90 g/mol
Exact Mass543.06
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C22H27BrClN3O4S/c1-4-13-25-22(29)16(2)26(14-17-9-5-7-11-19(17)24)21(28)15-27(32(3,30)31)20-12-8-6-10-18(20)23/h5-12,16H,4,13-15H2,1-3H3,(H,25,29)
InChIKeyGHHJGGYJQWWLRD-UHFFFAOYSA-N
XLogP3.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.90
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132691057
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566718
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132681667
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100553379
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100506022
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132682063
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691012
(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100512172
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100609572
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132740711
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684817
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689986

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide (CID 132687225) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is GHHJGGYJQWWLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClN3O4S/c1-4-13-25-22(29)16(2)26(14-17-9-5-7-11-19(17)24)21(28)15-27(32(3,30)31)20-12-8-6-10-18(20)23/h5-12,16H,4,13-15H2,1-3H3,(H,25,29).
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 544.90 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132687225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).