methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate

C18H21NO5S — CID 50894913

IUPACmethyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate
SMILESCCCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO5S/c1-3-13-24-16-11-9-15(10-12-16)19(14-18(20)23-2)25(21,22)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChIKeyGGEQZXJKNXJPAY-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.84
Rot. Bonds8

About methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate

methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate (PubChem CID 50894913) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate
PubChem CID50894913
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate
SMILESCCCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21NO5S/c1-3-13-24-16-11-9-15(10-12-16)19(14-18(20)23-2)25(21,22)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChIKeyGGEQZXJKNXJPAY-UHFFFAOYSA-N
XLogP2.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(N-(4-fluorophenyl)sulfonyl-4-propoxyanilino)acetate
CID 50894823
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-4-propoxyanilino)acetate
CID 50889690
2-(N-(4-acetamidophenyl)sulfonyl-4-propoxyanilino)acetamide
CID 50889711
N-(4-methoxyphenyl)-N-(2-phenoxyethyl)benzenesulfonamide
CID 4793747
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-pentylacetamide
CID 21372135
methyl 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetate
CID 1311116
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-cyclohexylacetamide
CID 1141877
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N,N-dibenzylacetamide
CID 30169640
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(4-phenoxyphenyl)acetamide
CID 30169662
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133202270
2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 798122

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate?
The IUPAC name of methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate (CID 50894913) is methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate.
What is the SMILES notation for methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate?
The canonical SMILES for methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate is CCCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate?
The InChIKey is GGEQZXJKNXJPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-3-13-24-16-11-9-15(10-12-16)19(14-18(20)23-2)25(21,22)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3.
What are the key properties of methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate?
methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate has a molecular weight of 363.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate is sourced from PubChem (CID 50894913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).