2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C29H34BrN3O4S — CID 132635741

IUPAC2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C29H34BrN3O4S/c1-5-31-29(35)26(18-23-12-7-6-8-13-23)32(19-24-14-16-25(30)17-15-24)27(34)20-33(38(4,36)37)28-21(2)10-9-11-22(28)3/h6-17,26H,5,18-20H2,1-4H3,(H,31,35)
InChIKeyYEYYNNWMSGNGQL-UHFFFAOYSA-N
MW600.58 g/mol
LogP4.61
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132635741) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132635741
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C29H34BrN3O4S/c1-5-31-29(35)26(18-23-12-7-6-8-13-23)32(19-24-14-16-25(30)17-15-24)27(34)20-33(38(4,36)37)28-21(2)10-9-11-22(28)3/h6-17,26H,5,18-20H2,1-4H3,(H,31,35)
InChIKeyYEYYNNWMSGNGQL-UHFFFAOYSA-N
XLogP4.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125096657
2-[benzyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624512
2-[benzyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132675886
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635744
2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639613
(2S)-2-[(3-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666736
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638181
2-[(4-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639390
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633200
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206413
(2R)-N-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100594201
(2R)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575099

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132635741) is 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is YEYYNNWMSGNGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-5-31-29(35)26(18-23-12-7-6-8-13-23)32(19-24-14-16-25(30)17-15-24)27(34)20-33(38(4,36)37)28-21(2)10-9-11-22(28)3/h6-17,26H,5,18-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 600.58 g/mol, XLogP of 4.61, 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-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132635741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).