2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

C23H30BrN3O4S — CID 132683806

IUPAC2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H30BrN3O4S/c1-4-14-25-23(29)21(5-2)26(16-18-10-7-6-8-11-18)22(28)17-27(32(3,30)31)20-13-9-12-19(24)15-20/h6-13,15,21H,4-5,14,16-17H2,1-3H3,(H,25,29)
InChIKeyMGNPAFVGERMZOQ-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.55
Rot. Bonds11

About 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 132683806) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID132683806
Molecular FormulaC23H30BrN3O4S
Molecular Weight524.48 g/mol
Exact Mass523.11
IUPAC Name2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H30BrN3O4S/c1-4-14-25-23(29)21(5-2)26(16-18-10-7-6-8-11-18)22(28)17-27(32(3,30)31)20-13-9-12-19(24)15-20/h6-13,15,21H,4-5,14,16-17H2,1-3H3,(H,25,29)
InChIKeyMGNPAFVGERMZOQ-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

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Related Compounds

(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573080
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 132693759
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606797
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566220
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132636403
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592244
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
CID 132740040
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-butylbutanamide
CID 132750557
(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100538994
(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538665
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 132683806) is 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is MGNPAFVGERMZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c1-4-14-25-23(29)21(5-2)26(16-18-10-7-6-8-11-18)22(28)17-27(32(3,30)31)20-13-9-12-19(24)15-20/h6-13,15,21H,4-5,14,16-17H2,1-3H3,(H,25,29).
What are the key properties of 2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide 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-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132683806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).