3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide

C8H12N2O3S — CID 13210326

IUPAC3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide
SMILESCc1cc(CN)c(O)c(S(N)(=O)=O)c1
InChIInChI=1S/C8H12N2O3S/c1-5-2-6(4-9)8(11)7(3-5)14(10,12)13/h2-3,11H,4,9H2,1H3,(H2,10,12,13)
InChIKeyFSFOABXCQQKLHC-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.19
Rot. Bonds2

About 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide

3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide (PubChem CID 13210326) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide
PubChem CID13210326
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide
SMILESCc1cc(CN)c(O)c(S(N)(=O)=O)c1
InChIInChI=1S/C8H12N2O3S/c1-5-2-6(4-9)8(11)7(3-5)14(10,12)13/h2-3,11H,4,9H2,1H3,(H2,10,12,13)
InChIKeyFSFOABXCQQKLHC-UHFFFAOYSA-N
XLogP-0.19
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide (CID 13210326) is 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide is Cc1cc(CN)c(O)c(S(N)(=O)=O)c1.
What is the InChIKey of 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide?
The InChIKey is FSFOABXCQQKLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5-2-6(4-9)8(11)7(3-5)14(10,12)13/h2-3,11H,4,9H2,1H3,(H2,10,12,13).
What are the key properties of 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide?
3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide has a molecular weight of 216.26 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-hydroxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 13210326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).