2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide

C24H32BrN3O4S — CID 132624979

IUPAC2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-6-13-26-24(30)19(4)27(15-20-8-10-21(25)11-9-20)23(29)16-28(33(5,31)32)22-12-7-17(2)18(3)14-22/h7-12,14,19H,6,13,15-16H2,1-5H3,(H,26,30)
InChIKeyZCUBIZOGKJPYJC-UHFFFAOYSA-N
MW538.51 g/mol
LogP3.78
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide

2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132624979) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132624979
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-6-13-26-24(30)19(4)27(15-20-8-10-21(25)11-9-20)23(29)16-28(33(5,31)32)22-12-7-17(2)18(3)14-22/h7-12,14,19H,6,13,15-16H2,1-5H3,(H,26,30)
InChIKeyZCUBIZOGKJPYJC-UHFFFAOYSA-N
XLogP3.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132624981
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132622738
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100576717
2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152276
2-[(4-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 132637908
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678328
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132732348
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132628413
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732915
(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100726897
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211362
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132642772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132624979) is 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is ZCUBIZOGKJPYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-6-13-26-24(30)19(4)27(15-20-8-10-21(25)11-9-20)23(29)16-28(33(5,31)32)22-12-7-17(2)18(3)14-22/h7-12,14,19H,6,13,15-16H2,1-5H3,(H,26,30).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 538.51 g/mol, XLogP of 3.78, 10 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-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132624979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).