[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate

C21H25NO5S — CID 7731199

IUPAC[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1N(C(=O)CCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S/c1-4-8-20(23)22(28(25,26)17-14-12-16(3)13-15-17)18-10-6-7-11-19(18)27-21(24)9-5-2/h6-7,10-15H,4-5,8-9H2,1-3H3
InChIKeyNLBFOKJWFYUFNU-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.22
Rot. Bonds8

About [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate

[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate (PubChem CID 7731199) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate.

Molecular Properties

Compound Name[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate
PubChem CID7731199
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1N(C(=O)CCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S/c1-4-8-20(23)22(28(25,26)17-14-12-16(3)13-15-17)18-10-6-7-11-19(18)27-21(24)9-5-2/h6-7,10-15H,4-5,8-9H2,1-3H3
InChIKeyNLBFOKJWFYUFNU-UHFFFAOYSA-N
XLogP4.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
CID 23989871
[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate
CID 1098518
[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
CID 1098524
propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
N-(2-ethoxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 35767256
N-(4-methylphenyl)sulfonyl-N-(2-propylphenyl)carbamate
CID 146162056
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50893461
2-(2,6-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19217830
N,N-diethyl-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2274312
methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
CID 165344616
N-butan-2-yl-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3139202
2-(2-methoxyphenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1283700

Frequently Asked Questions

What is the IUPAC name of [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate?
The IUPAC name of [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate (CID 7731199) is [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate.
What is the SMILES notation for [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate?
The canonical SMILES for [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate is CCCC(=O)Oc1ccccc1N(C(=O)CCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate?
The InChIKey is NLBFOKJWFYUFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-8-20(23)22(28(25,26)17-14-12-16(3)13-15-17)18-10-6-7-11-19(18)27-21(24)9-5-2/h6-7,10-15H,4-5,8-9H2,1-3H3.
What are the key properties of [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate?
[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate has a molecular weight of 403.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate is sourced from PubChem (CID 7731199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).