3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid

C19H19NO5S — CID 119257791

IUPAC3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)C2CCCc3ccccc32)cc(C(=O)O)c1
InChIInChI=1S/C19H19NO5S/c1-26(24,25)15-10-13(19(22)23)9-14(11-15)20-18(21)17-8-4-6-12-5-2-3-7-16(12)17/h2-3,5,7,9-11,17H,4,6,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyUOGBXVIFQZNZPW-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.85
Rot. Bonds4

About 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid

3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid (PubChem CID 119257791) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
PubChem CID119257791
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)C2CCCc3ccccc32)cc(C(=O)O)c1
InChIInChI=1S/C19H19NO5S/c1-26(24,25)15-10-13(19(22)23)9-14(11-15)20-18(21)17-8-4-6-12-5-2-3-7-16(12)17/h2-3,5,7,9-11,17H,4,6,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyUOGBXVIFQZNZPW-UHFFFAOYSA-N
XLogP2.85
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
CID 119257803
3-methylsulfonyl-5-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)benzoic acid
CID 120688204
N-(3-methylsulfanylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946722
methyl 2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]phenoxy]acetate
CID 51949510
(1S)-N-[3-(2-methylsulfonylethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 52512198
N-[3,5-dimethyl-4-(nitromethylsulfonyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 15015892
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
N-(3-acetamido-2-methylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 134063134
(3R)-3-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798644
N-(3-amino-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 62058346
N-(3-iodo-2H-indazol-5-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 86710936
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946523

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid (CID 119257791) is 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid is CS(=O)(=O)c1cc(NC(=O)C2CCCc3ccccc32)cc(C(=O)O)c1.
What is the InChIKey of 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid?
The InChIKey is UOGBXVIFQZNZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-26(24,25)15-10-13(19(22)23)9-14(11-15)20-18(21)17-8-4-6-12-5-2-3-7-16(12)17/h2-3,5,7,9-11,17H,4,6,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid?
3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid has a molecular weight of 373.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid is sourced from PubChem (CID 119257791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).