2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

C18H21NO6S — CID 1123805

IUPAC2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1OC
InChIInChI=1S/C18H21NO6S/c1-24-16-9-8-15(12-17(16)25-2)26(22,23)19(13-18(20)21)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyNLFDKAOFJCKYPJ-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.02
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (PubChem CID 1123805) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
PubChem CID1123805
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1OC
InChIInChI=1S/C18H21NO6S/c1-24-16-9-8-15(12-17(16)25-2)26(22,23)19(13-18(20)21)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyNLFDKAOFJCKYPJ-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

Acetamide, 2-[(3,4-dimethoxybenzenesulfonyl)(methyl)amino]-N-phenethyl-
CID 3511426
3-(N-benzyl4-methoxybenzenesulfonamido)propanoic acid
CID 2443717
3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 740562
N-[(4-methoxyphenyl)sulfonyl]-N-(2-phenylethyl)glycine
CID 740850
1-(3,4-Dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid
CID 754890
Ethyl 2-[(3,4-dimethoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 4167905
(R)-2-[(4-Isopropyl-benzyl)-(4-methoxy-benzenesulfonyl)-amino]-propionic acid
CID 44274294
(R)-2-[(3-Iodo-benzyl)-(4-methoxy-benzenesulfonyl)-amino]-propionic acid
CID 44274325
2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2793589
1-[(3,4-Dimethoxyphenyl)sulfonyl]piperidine-2-carboxylic acid
CID 3240637
Keap1-Nrf2-IN-12
CID 145952882
Methyl {benzyl[(3,4-dimethoxyphenyl)sulfonyl]amino}acetate
CID 1237650

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (CID 1123805) is 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The InChIKey is NLFDKAOFJCKYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-24-16-9-8-15(12-17(16)25-2)26(22,23)19(13-18(20)21)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)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-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 1123805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).