3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide

C14H18N2O2S2 — CID 106070111

IUPAC3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)Nc2ccsc2)c1
InChIInChI=1S/C14H18N2O2S2/c1-2-7-15-10-12-4-3-5-14(9-12)20(17,18)16-13-6-8-19-11-13/h3-6,8-9,11,15-16H,2,7,10H2,1H3
InChIKeyBTNIBVZEVVOJLY-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.05
Rot. Bonds7

About 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide

3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide (PubChem CID 106070111) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
PubChem CID106070111
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)Nc2ccsc2)c1
InChIInChI=1S/C14H18N2O2S2/c1-2-7-15-10-12-4-3-5-14(9-12)20(17,18)16-13-6-8-19-11-13/h3-6,8-9,11,15-16H,2,7,10H2,1H3
InChIKeyBTNIBVZEVVOJLY-UHFFFAOYSA-N
XLogP3.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(propylaminomethyl)-N-pyridin-2-ylbenzenesulfonamide
CID 106082573
3-(propylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071732
N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106032210
3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 106082065
N-piperidin-1-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106075384
2-methyl-5-(propylaminomethyl)-N-thiophen-3-ylfuran-3-sulfonamide
CID 106070165
N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046653
3-(1-hydroxyethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 66354403
3-amino-4-ethyl-N-thiophen-3-ylbenzenesulfonamide
CID 66352299
2-(propylamino)-N-thiophen-3-ylpyrimidine-5-sulfonamide
CID 66353570
2-chloro-5-(ethylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 106069862
1-[2-(propylamino)ethyl]-N-thiophen-3-ylpyrazole-4-sulfonamide
CID 106069903

Frequently Asked Questions

What is the IUPAC name of 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide?
The IUPAC name of 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide (CID 106070111) is 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide?
The canonical SMILES for 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide is CCCNCc1cccc(S(=O)(=O)Nc2ccsc2)c1.
What is the InChIKey of 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide?
The InChIKey is BTNIBVZEVVOJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-2-7-15-10-12-4-3-5-14(9-12)20(17,18)16-13-6-8-19-11-13/h3-6,8-9,11,15-16H,2,7,10H2,1H3.
What are the key properties of 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide?
3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide has a molecular weight of 310.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide is sourced from PubChem (CID 106070111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).