2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide

C24H31BrFN3O4S — CID 132740040

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C24H31BrFN3O4S/c1-4-6-14-27-24(31)22(5-2)28(16-18-10-12-20(26)13-11-18)23(30)17-29(34(3,32)33)21-9-7-8-19(25)15-21/h7-13,15,22H,4-6,14,16-17H2,1-3H3,(H,27,31)
InChIKeySBCDDBQYQYPDEI-UHFFFAOYSA-N
MW556.50 g/mol
LogP4.08
Rot. Bonds12

About 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132740040) has the molecular formula C24H31BrFN3O4S and a molecular weight of 556.50 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
PubChem CID132740040
Molecular FormulaC24H31BrFN3O4S
Molecular Weight556.50 g/mol
Exact Mass555.12
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C24H31BrFN3O4S/c1-4-6-14-27-24(31)22(5-2)28(16-18-10-12-20(26)13-11-18)23(30)17-29(34(3,32)33)21-9-7-8-19(25)15-21/h7-13,15,22H,4-6,14,16-17H2,1-3H3,(H,27,31)
InChIKeySBCDDBQYQYPDEI-UHFFFAOYSA-N
XLogP4.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.08
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-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132736489
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132740039
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
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]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573080
N-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132945035
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579314
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-butylbutanamide
CID 132750557
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579363
(2R)-2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100676305
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592244
N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132731404

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide (CID 132740040) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is SBCDDBQYQYPDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrFN3O4S/c1-4-6-14-27-24(31)22(5-2)28(16-18-10-12-20(26)13-11-18)23(30)17-29(34(3,32)33)21-9-7-8-19(25)15-21/h7-13,15,22H,4-6,14,16-17H2,1-3H3,(H,27,31).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 556.50 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132740040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).