2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide

C26H28FN3O5S — CID 19062210

IUPAC2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C26H28FN3O5S/c1-35-17-5-16-28-26(32)23-6-3-4-7-24(23)29-25(31)20-10-14-22(15-11-20)30(36(2,33)34)18-19-8-12-21(27)13-9-19/h3-4,6-15H,5,16-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyYFHCFZRPQASYSP-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.81
Rot. Bonds11

About 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide

2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide (PubChem CID 19062210) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide
PubChem CID19062210
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C26H28FN3O5S/c1-35-17-5-16-28-26(32)23-6-3-4-7-24(23)29-25(31)20-10-14-22(15-11-20)30(36(2,33)34)18-19-8-12-21(27)13-9-19/h3-4,6-15H,5,16-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyYFHCFZRPQASYSP-UHFFFAOYSA-N
XLogP3.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-propylbenzamide
CID 126328223
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-pentylbenzamide
CID 19062205
2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]benzamide
CID 23821515
2-[[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 126118795
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate
CID 126273538
2-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126118513
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]-N-(2-phenylethyl)benzamide
CID 21368313
N-(2,4-difluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1290601
N-tert-butyl-4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 53282591
N-(2-bromophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1326540
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N,N-dimethylbenzamide
CID 41454674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide (CID 19062210) is 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide?
The InChIKey is YFHCFZRPQASYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-35-17-5-16-28-26(32)23-6-3-4-7-24(23)29-25(31)20-10-14-22(15-11-20)30(36(2,33)34)18-19-8-12-21(27)13-9-19/h3-4,6-15H,5,16-18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide?
2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide has a molecular weight of 513.59 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 19062210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).