5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide

C9H14N2O3S2 — CID 79904878

IUPAC5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide
SMILESCc1c(SCCO)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C9H14N2O3S2/c1-6-8(15-3-2-12)4-7(10)5-9(6)16(11,13)14/h4-5,12H,2-3,10H2,1H3,(H2,11,13,14)
InChIKeyNYPBZXTTXIIPLA-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.31
Rot. Bonds4

About 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide

5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide (PubChem CID 79904878) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide
PubChem CID79904878
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide
SMILESCc1c(SCCO)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C9H14N2O3S2/c1-6-8(15-3-2-12)4-7(10)5-9(6)16(11,13)14/h4-5,12H,2-3,10H2,1H3,(H2,11,13,14)
InChIKeyNYPBZXTTXIIPLA-UHFFFAOYSA-N
XLogP0.31
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide (CID 79904878) is 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide is Cc1c(SCCO)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide?
The InChIKey is NYPBZXTTXIIPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-6-8(15-3-2-12)4-7(10)5-9(6)16(11,13)14/h4-5,12H,2-3,10H2,1H3,(H2,11,13,14).
What are the key properties of 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide?
5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide has a molecular weight of 262.36 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 79904878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).