3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid

C20H19NO4S — CID 18506556

IUPAC3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid
SMILESCN(CCS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H19NO4S/c1-21(18-8-4-7-17(13-18)20(22)23)11-12-26(24,25)19-10-9-15-5-2-3-6-16(15)14-19/h2-10,13-14H,11-12H2,1H3,(H,22,23)
InChIKeyRXHWGCOKVBLGRG-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.45
Rot. Bonds6

About 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid

3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid (PubChem CID 18506556) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid
PubChem CID18506556
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid
SMILESCN(CCS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H19NO4S/c1-21(18-8-4-7-17(13-18)20(22)23)11-12-26(24,25)19-10-9-15-5-2-3-6-16(15)14-19/h2-10,13-14H,11-12H2,1H3,(H,22,23)
InChIKeyRXHWGCOKVBLGRG-UHFFFAOYSA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 102822634
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3-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
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2-(2-phenylprop-2-enylsulfonyl)naphthalene
CID 14925064
3-butylsulfonylbenzoic acid
CID 43140519
naphthalene-2-carboxylic acid
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ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
CID 504949
N-(2-hydroxyethyl)-N-phenylnaphthalene-2-sulfonamide
CID 38869062
3-heptylsulfonylbenzoic acid
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2-(N-methylanilino)ethyl naphthalene-2-carboxylate
CID 70658913

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid?
The IUPAC name of 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid (CID 18506556) is 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid.
What is the SMILES notation for 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid?
The canonical SMILES for 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid is CN(CCS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid?
The InChIKey is RXHWGCOKVBLGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-21(18-8-4-7-17(13-18)20(22)23)11-12-26(24,25)19-10-9-15-5-2-3-6-16(15)14-19/h2-10,13-14H,11-12H2,1H3,(H,22,23).
What are the key properties of 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid?
3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid has a molecular weight of 369.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-naphthalen-2-ylsulfonylethyl)amino]benzoic acid is sourced from PubChem (CID 18506556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).