N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide

C31H38FN3O5S — CID 132746402

IUPACN-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H38FN3O5S/c1-4-6-20-33-31(37)29(5-2)34(21-24-12-14-26(32)15-13-24)30(36)22-35(41(3,38)39)27-16-18-28(19-17-27)40-23-25-10-8-7-9-11-25/h7-19,29H,4-6,20-23H2,1-3H3,(H,33,37)
InChIKeyPLQKOZPNDHFUMC-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.89
Rot. Bonds15

About N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide

N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide (PubChem CID 132746402) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide
PubChem CID132746402
Molecular FormulaC31H38FN3O5S
Molecular Weight583.73 g/mol
Exact Mass583.25
IUPAC NameN-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H38FN3O5S/c1-4-6-20-33-31(37)29(5-2)34(21-24-12-14-26(32)15-13-24)30(36)22-35(41(3,38)39)27-16-18-28(19-17-27)40-23-25-10-8-7-9-11-25/h7-19,29H,4-6,20-23H2,1-3H3,(H,33,37)
InChIKeyPLQKOZPNDHFUMC-UHFFFAOYSA-N
XLogP4.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132731404
2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 132690452
(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100560887
N-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132945035
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986864
(2R)-N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100657656
(2R)-2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581489
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515222
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 100571799
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132743087
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100655757
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide (CID 132746402) is N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide?
The InChIKey is PLQKOZPNDHFUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-4-6-20-33-31(37)29(5-2)34(21-24-12-14-26(32)15-13-24)30(36)22-35(41(3,38)39)27-16-18-28(19-17-27)40-23-25-10-8-7-9-11-25/h7-19,29H,4-6,20-23H2,1-3H3,(H,33,37).
What are the key properties of N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide?
N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide has a molecular weight of 583.73 g/mol, XLogP of 4.89, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132746402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).