2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid

C14H21NO4S — CID 63064144

IUPAC2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid
SMILESCCS(=O)(=O)c1ccccc1N(CC(=O)O)CC(C)C
InChIInChI=1S/C14H21NO4S/c1-4-20(18,19)13-8-6-5-7-12(13)15(9-11(2)3)10-14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyAYBCPGBWLOLOKO-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.03
Rot. Bonds7

About 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid

2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid (PubChem CID 63064144) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid
PubChem CID63064144
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid
SMILESCCS(=O)(=O)c1ccccc1N(CC(=O)O)CC(C)C
InChIInChI=1S/C14H21NO4S/c1-4-20(18,19)13-8-6-5-7-12(13)15(9-11(2)3)10-14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyAYBCPGBWLOLOKO-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-Acetylthio-2-methylpropanoyl)-N-phenylglycine
CID 20285476
2-(1,1,4-triketo-2,2-dimethyl-3H-1,5-benzothiazepin-5-yl)acetic acid
CID 5307718
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-methylsulfanyl-phenyl)-amino]-acetic acid
CID 44373066
(1-oxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetic acid
CID 5307387
(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetic acid
CID 6623283
methyl (1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetate
CID 20887511
4-(2-Ethylsulfonylphenyl)-1-(2-methylpropyl)piperazin-2-one
CID 100665906
(2R)-3-(cyclopropylmethylsulfonyl)-2-[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]propanoic acid
CID 69534640
2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79262201
2-[2-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]sulfanyl-N-methylanilino]acetic acid
CID 88954073
methyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate
CID 134176357
ethyl 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetate
CID 134176513

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid?
The IUPAC name of 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid (CID 63064144) is 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid?
The canonical SMILES for 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid is CCS(=O)(=O)c1ccccc1N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid?
The InChIKey is AYBCPGBWLOLOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-20(18,19)13-8-6-5-7-12(13)15(9-11(2)3)10-14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid?
2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid has a molecular weight of 299.39 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid is sourced from PubChem (CID 63064144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).