3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid

C14H20N2O4S — CID 81457932

IUPAC3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C14H20N2O4S/c1-14(2)6-3-7-16(9-14)21(19,20)12-5-4-10(13(17)18)8-11(12)15/h4-5,8H,3,6-7,9,15H2,1-2H3,(H,17,18)
InChIKeyPQHZPAWGQUSNMM-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.78
Rot. Bonds3

About 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid

3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 81457932) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID81457932
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C14H20N2O4S/c1-14(2)6-3-7-16(9-14)21(19,20)12-5-4-10(13(17)18)8-11(12)15/h4-5,8H,3,6-7,9,15H2,1-2H3,(H,17,18)
InChIKeyPQHZPAWGQUSNMM-UHFFFAOYSA-N
XLogP1.78
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 81470671
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 81470807
4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid
CID 128742388
4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 62936223
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 103355689
3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 81457711
4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
CID 79177245
3-chloro-5-(3,3-dimethylpiperidin-1-yl)sulfonylpyridin-2-amine
CID 64601329
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid
CID 135107118

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid (CID 81457932) is 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid is CC1(C)CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2N)C1.
What is the InChIKey of 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is PQHZPAWGQUSNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(2)6-3-7-16(9-14)21(19,20)12-5-4-10(13(17)18)8-11(12)15/h4-5,8H,3,6-7,9,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 81457932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).