2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

C23H30BrN3O4S — CID 132732348

IUPAC2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30BrN3O4S/c1-4-5-15-25-23(29)18(2)26(16-19-9-7-6-8-10-19)22(28)17-27(32(3,30)31)21-13-11-20(24)12-14-21/h6-14,18H,4-5,15-17H2,1-3H3,(H,25,29)
InChIKeyKAHRXWYBRXPOFS-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.55
Rot. Bonds11

About 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 132732348) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID132732348
Molecular FormulaC23H30BrN3O4S
Molecular Weight524.48 g/mol
Exact Mass523.11
IUPAC Name2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30BrN3O4S/c1-4-5-15-25-23(29)18(2)26(16-19-9-7-6-8-10-19)22(28)17-27(32(3,30)31)21-13-11-20(24)12-14-21/h6-14,18H,4-5,15-17H2,1-3H3,(H,25,29)
InChIKeyKAHRXWYBRXPOFS-UHFFFAOYSA-N
XLogP3.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132715625
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132740711
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132669333
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206413
2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132624981
2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152276
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152221
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylpropanamide
CID 100568141
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
(2R)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575099
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575108
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633200

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 132732348) is 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is KAHRXWYBRXPOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c1-4-5-15-25-23(29)18(2)26(16-19-9-7-6-8-10-19)22(28)17-27(32(3,30)31)21-13-11-20(24)12-14-21/h6-14,18H,4-5,15-17H2,1-3H3,(H,25,29).
What are the key properties of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 524.48 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132732348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).