2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide

C30H36FN3O4S — CID 132739429

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O4S/c1-4-6-19-32-30(36)28(5-2)33(21-24-15-17-25(31)18-16-24)29(35)22-34(26-12-10-11-23(3)20-26)39(37,38)27-13-8-7-9-14-27/h7-18,20,28H,4-6,19,21-22H2,1-3H3,(H,32,36)
InChIKeyJXQTZZNQCXMKSG-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.05
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132739429) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
PubChem CID132739429
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O4S/c1-4-6-19-32-30(36)28(5-2)33(21-24-15-17-25(31)18-16-24)29(35)22-34(26-12-10-11-23(3)20-26)39(37,38)27-13-8-7-9-14-27/h7-18,20,28H,4-6,19,21-22H2,1-3H3,(H,32,36)
InChIKeyJXQTZZNQCXMKSG-UHFFFAOYSA-N
XLogP5.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.05
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-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232103
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125093883
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577767
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633299
N-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132746500
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742698
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132742258
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577800
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592064
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132681101
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100672424
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132745634

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide (CID 132739429) is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is JXQTZZNQCXMKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-4-6-19-32-30(36)28(5-2)33(21-24-15-17-25(31)18-16-24)29(35)22-34(26-12-10-11-23(3)20-26)39(37,38)27-13-8-7-9-14-27/h7-18,20,28H,4-6,19,21-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 553.70 g/mol, XLogP of 5.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132739429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).