2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid

C18H21NO6S — CID 100592306

IUPAC2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C18H21NO6S/c1-24-16-9-8-14(12-17(16)25-2)10-11-19(13-18(20)21)26(22,23)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyAGSVXZGTKAMGEO-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.02
Rot. Bonds9

About 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid

2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid (PubChem CID 100592306) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
PubChem CID100592306
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C18H21NO6S/c1-24-16-9-8-14(12-17(16)25-2)10-11-19(13-18(20)21)26(22,23)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyAGSVXZGTKAMGEO-UHFFFAOYSA-N
XLogP2.02
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4258115
4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 45372802
N-(4-butylphenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126395918
N-(3-chlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 3642012
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 1092328
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2264008
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43871620
2-[benzenesulfonyl(propan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 4579274
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126010484
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3683181
N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 70087713

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid (CID 100592306) is 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid is COc1ccc(CCN(CC(=O)O)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid?
The InChIKey is AGSVXZGTKAMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-24-16-9-8-14(12-17(16)25-2)10-11-19(13-18(20)21)26(22,23)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid?
2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid has a molecular weight of 379.43 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 100592306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).