3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid

C12H16N4O4S — CID 115931991

IUPAC3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid
SMILESCC(C)(Cn1nnc2cccc(C(=O)O)c21)NS(C)(=O)=O
InChIInChI=1S/C12H16N4O4S/c1-12(2,14-21(3,19)20)7-16-10-8(11(17)18)5-4-6-9(10)13-15-16/h4-6,14H,7H2,1-3H3,(H,17,18)
InChIKeyIMKPWXJJRNLWAJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.46
Rot. Bonds5

About 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid

3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid (PubChem CID 115931991) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid
PubChem CID115931991
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid
SMILESCC(C)(Cn1nnc2cccc(C(=O)O)c21)NS(C)(=O)=O
InChIInChI=1S/C12H16N4O4S/c1-12(2,14-21(3,19)20)7-16-10-8(11(17)18)5-4-6-9(10)13-15-16/h4-6,14H,7H2,1-3H3,(H,17,18)
InChIKeyIMKPWXJJRNLWAJ-UHFFFAOYSA-N
XLogP0.46
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
CID 106293446
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid (CID 115931991) is 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid is CC(C)(Cn1nnc2cccc(C(=O)O)c21)NS(C)(=O)=O.
What is the InChIKey of 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid?
The InChIKey is IMKPWXJJRNLWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-12(2,14-21(3,19)20)7-16-10-8(11(17)18)5-4-6-9(10)13-15-16/h4-6,14H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid?
3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115931991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).