3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid

C15H17NO4S — CID 63688592

IUPAC3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C15H17NO4S/c1-15(2,3)21(19,20)16-13-9-11-7-5-4-6-10(11)8-12(13)14(17)18/h4-9,16H,1-3H3,(H,17,18)
InChIKeyJTJHIMYGLYDIEE-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.08
Rot. Bonds3

About 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid

3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid (PubChem CID 63688592) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid
PubChem CID63688592
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C15H17NO4S/c1-15(2,3)21(19,20)16-13-9-11-7-5-4-6-10(11)8-12(13)14(17)18/h4-9,16H,1-3H3,(H,17,18)
InChIKeyJTJHIMYGLYDIEE-UHFFFAOYSA-N
XLogP3.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylsulfamoylamino)naphthalene-2-carboxylic acid
CID 28788057
2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
CID 113303117
2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
CID 63688405
3-[(2-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16776827
2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid
CID 153282074
3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45475653
3-hydrazinylnaphthalene-2-carboxylic acid
CID 4738853
3-[(3,4-dimethoxyphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45478490
3-[(3-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16778029
3-(methylcarbamoylamino)naphthalene-2-carboxylic acid
CID 61189207
3-[(4-methylbenzoyl)amino]naphthalene-2-carboxylic acid
CID 16773490
3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
CID 107272629

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid?
The IUPAC name of 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid (CID 63688592) is 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid is CC(C)(C)S(=O)(=O)Nc1cc2ccccc2cc1C(=O)O.
What is the InChIKey of 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid?
The InChIKey is JTJHIMYGLYDIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-15(2,3)21(19,20)16-13-9-11-7-5-4-6-10(11)8-12(13)14(17)18/h4-9,16H,1-3H3,(H,17,18).
What are the key properties of 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid?
3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid is sourced from PubChem (CID 63688592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).