3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid

C20H21NO5S — CID 119257803

IUPAC3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CC2CCCc3ccccc32)cc(C(=O)O)c1
InChIInChI=1S/C20H21NO5S/c1-27(25,26)17-10-15(20(23)24)9-16(12-17)21-19(22)11-14-7-4-6-13-5-2-3-8-18(13)14/h2-3,5,8-10,12,14H,4,6-7,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyNODPPUXSJFIKEF-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.24
Rot. Bonds5

About 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid

3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid (PubChem CID 119257803) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
PubChem CID119257803
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CC2CCCc3ccccc32)cc(C(=O)O)c1
InChIInChI=1S/C20H21NO5S/c1-27(25,26)17-10-15(20(23)24)9-16(12-17)21-19(22)11-14-7-4-6-13-5-2-3-8-18(13)14/h2-3,5,8-10,12,14H,4,6-7,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyNODPPUXSJFIKEF-UHFFFAOYSA-N
XLogP3.24
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 114964179
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95616896
1-methyl-4-[[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]pyrrole-2-carboxamide
CID 95617018
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
N-(6-amino-3-pyridinyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 119515915
3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257901
3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid
CID 167776993

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid (CID 119257803) is 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid is CS(=O)(=O)c1cc(NC(=O)CC2CCCc3ccccc32)cc(C(=O)O)c1.
What is the InChIKey of 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid?
The InChIKey is NODPPUXSJFIKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-27(25,26)17-10-15(20(23)24)9-16(12-17)21-19(22)11-14-7-4-6-13-5-2-3-8-18(13)14/h2-3,5,8-10,12,14H,4,6-7,11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid?
3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid has a molecular weight of 387.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 119257803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).