4-amino-3-propylsulfanylbenzenesulfonamide

C9H14N2O2S2 — CID 82899949

IUPAC4-amino-3-propylsulfanylbenzenesulfonamide
SMILESCCCSc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C9H14N2O2S2/c1-2-5-14-9-6-7(15(11,12)13)3-4-8(9)10/h3-4,6H,2,5,10H2,1H3,(H2,11,12,13)
InChIKeyGHJLBZLZHANQGD-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.42
Rot. Bonds4

About 4-amino-3-propylsulfanylbenzenesulfonamide

4-amino-3-propylsulfanylbenzenesulfonamide (PubChem CID 82899949) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 4-amino-3-propylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-propylsulfanylbenzenesulfonamide
PubChem CID82899949
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name4-amino-3-propylsulfanylbenzenesulfonamide
SMILESCCCSc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C9H14N2O2S2/c1-2-5-14-9-6-7(15(11,12)13)3-4-8(9)10/h3-4,6H,2,5,10H2,1H3,(H2,11,12,13)
InChIKeyGHJLBZLZHANQGD-UHFFFAOYSA-N
XLogP1.42
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-propylsulfanylbenzenesulfonamide?
The IUPAC name of 4-amino-3-propylsulfanylbenzenesulfonamide (CID 82899949) is 4-amino-3-propylsulfanylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-propylsulfanylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-propylsulfanylbenzenesulfonamide is CCCSc1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-propylsulfanylbenzenesulfonamide?
The InChIKey is GHJLBZLZHANQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-2-5-14-9-6-7(15(11,12)13)3-4-8(9)10/h3-4,6H,2,5,10H2,1H3,(H2,11,12,13).
What are the key properties of 4-amino-3-propylsulfanylbenzenesulfonamide?
4-amino-3-propylsulfanylbenzenesulfonamide has a molecular weight of 246.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-propylsulfanylbenzenesulfonamide is sourced from PubChem (CID 82899949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).