3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide

C13H20N2O2S2 — CID 103063575

IUPAC3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCC(N)c1cccc(S(=O)(=O)NC2CCSC2)c1
InChIInChI=1S/C13H20N2O2S2/c1-2-13(14)10-4-3-5-12(8-10)19(16,17)15-11-6-7-18-9-11/h3-5,8,11,13,15H,2,6-7,9,14H2,1H3
InChIKeyDBHZSEVHGSVHQM-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.88
Rot. Bonds5

About 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide

3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 103063575) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID103063575
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCC(N)c1cccc(S(=O)(=O)NC2CCSC2)c1
InChIInChI=1S/C13H20N2O2S2/c1-2-13(14)10-4-3-5-12(8-10)19(16,17)15-11-6-7-18-9-11/h3-5,8,11,13,15H,2,6-7,9,14H2,1H3
InChIKeyDBHZSEVHGSVHQM-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086182
3-(1-aminopropyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 60874157
3-(1-aminoethyl)-N-cyclopentylbenzenesulfonamide
CID 43101815
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
4-hydroxy-N-(thiolan-3-yl)benzenesulfonamide
CID 103063928
3-(1-aminopropyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743494
3-(1-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide
CID 60874374
ethyl 2-[[3-(1-aminopropyl)phenyl]sulfonylamino]propanoate
CID 61499264
3-(1-aminopropyl)-N-pyrimidin-5-ylbenzenesulfonamide
CID 107588975
N-(thian-3-yl)benzenesulfonamide
CID 115675274
4-acetyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103697977
4-ethoxy-3-(methylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086442

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide (CID 103063575) is 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide is CCC(N)c1cccc(S(=O)(=O)NC2CCSC2)c1.
What is the InChIKey of 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is DBHZSEVHGSVHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-2-13(14)10-4-3-5-12(8-10)19(16,17)15-11-6-7-18-9-11/h3-5,8,11,13,15H,2,6-7,9,14H2,1H3.
What are the key properties of 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide?
3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103063575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).