5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide

C13H22N2O3S2 — CID 106433444

IUPAC5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide
SMILESC=CCSCCNS(=O)(=O)c1ccc(CNC(C)C)o1
InChIInChI=1S/C13H22N2O3S2/c1-4-8-19-9-7-15-20(16,17)13-6-5-12(18-13)10-14-11(2)3/h4-6,11,14-15H,1,7-10H2,2-3H3
InChIKeyZAIKFIQHQBSYNW-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.98
Rot. Bonds10

About 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide

5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide (PubChem CID 106433444) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide
PubChem CID106433444
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide
SMILESC=CCSCCNS(=O)(=O)c1ccc(CNC(C)C)o1
InChIInChI=1S/C13H22N2O3S2/c1-4-8-19-9-7-15-20(16,17)13-6-5-12(18-13)10-14-11(2)3/h4-6,11,14-15H,1,7-10H2,2-3H3
InChIKeyZAIKFIQHQBSYNW-UHFFFAOYSA-N
XLogP1.98
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide
CID 114188352
N-methyl-5-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-sulfonamide
CID 106425254
N-[2-(cyclopenten-1-yl)ethyl]-5-[(propan-2-ylamino)methyl]furan-2-sulfonamide
CID 106177078
5-[(propan-2-ylamino)methyl]-N-(3-propoxypropyl)furan-2-sulfonamide
CID 82940349
N-(2-methoxypropyl)-5-[(propan-2-ylamino)methyl]furan-2-sulfonamide
CID 102701241
N-piperidin-1-yl-5-[(propan-2-ylamino)methyl]furan-2-sulfonamide
CID 83024047
N-(2-but-3-enoxyethyl)-5-(propylaminomethyl)furan-2-sulfonamide
CID 106410031
5-[(propan-2-ylamino)methyl]-N-pyrimidin-5-ylfuran-2-sulfonamide
CID 106088603
N-(2-but-3-enoxyethyl)-5-(ethylaminomethyl)furan-2-sulfonamide
CID 106410034
2-amino-4,5-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425500
5-(ethylaminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]furan-2-sulfonamide
CID 106433466
2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106063842

Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide (CID 106433444) is 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide is C=CCSCCNS(=O)(=O)c1ccc(CNC(C)C)o1.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide?
The InChIKey is ZAIKFIQHQBSYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-4-8-19-9-7-15-20(16,17)13-6-5-12(18-13)10-14-11(2)3/h4-6,11,14-15H,1,7-10H2,2-3H3.
What are the key properties of 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide?
5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide has a molecular weight of 318.46 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide is sourced from PubChem (CID 106433444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).