2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid

C16H17NO6S — CID 11508577

IUPAC2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1c(C(=O)O)cc2ccccc2c1C(=O)O
InChIInChI=1S/C16H17NO6S/c1-16(2,3)17-24(22,23)13-11(14(18)19)8-9-6-4-5-7-10(9)12(13)15(20)21/h4-8,17H,1-3H3,(H,18,19)(H,20,21)
InChIKeyUYCWWUQIBOJTDK-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.31
Rot. Bonds4

About 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid

2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid (PubChem CID 11508577) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid
PubChem CID11508577
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1c(C(=O)O)cc2ccccc2c1C(=O)O
InChIInChI=1S/C16H17NO6S/c1-16(2,3)17-24(22,23)13-11(14(18)19)8-9-6-4-5-7-10(9)12(13)15(20)21/h4-8,17H,1-3H3,(H,18,19)(H,20,21)
InChIKeyUYCWWUQIBOJTDK-UHFFFAOYSA-N
XLogP2.31
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-({[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid
CID 852335
2,4-Dimethyl-5-sulfamoylbenzoic acid
CID 16776875
2'-Acetyl-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid
CID 56861274
5-(Tert-butylsulfamoyl)-2-methylbenzoic acid
CID 2119857
3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1lambda6,2-benzothiazine-7-carboxylic acid
CID 6711653
4-[[(2S)-2-cyanopropyl]sulfamoyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 164637393
3-[N-Acetylsulfamyl]-6-trifluoromethylphenanthrene-9-carboxylic acid
CID 632766
4-Sulfonaphthalene-1,8-dicarboxylic acid
CID 110248
2-(Fluoromethyl)-4-(4-methylphenyl)-3-sulfamoylbenzoic acid
CID 18976371
4-[2-(Tert-butylsulfamoyl)-5-fluorophenyl]benzoic acid
CID 69687566
2-(Fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid
CID 140967676
4-(4-Methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
CID 140967686

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid?
The IUPAC name of 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid (CID 11508577) is 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid is CC(C)(C)NS(=O)(=O)c1c(C(=O)O)cc2ccccc2c1C(=O)O.
What is the InChIKey of 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid?
The InChIKey is UYCWWUQIBOJTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-16(2,3)17-24(22,23)13-11(14(18)19)8-9-6-4-5-7-10(9)12(13)15(20)21/h4-8,17H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid?
2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfamoyl)naphthalene-1,3-dicarboxylic acid is sourced from PubChem (CID 11508577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).