4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide

C15H20N2O3S — CID 82729748

IUPAC4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCOC2)ccc1C#CCN
InChIInChI=1S/C15H20N2O3S/c1-12-10-15(6-5-13(12)4-3-8-16)21(18,19)17(2)14-7-9-20-11-14/h5-6,10,14H,7-9,11,16H2,1-2H3
InChIKeyVURMTEJHRWWGMV-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.71
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82729748) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82729748
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCOC2)ccc1C#CCN
InChIInChI=1S/C15H20N2O3S/c1-12-10-15(6-5-13(12)4-3-8-16)21(18,19)17(2)14-7-9-20-11-14/h5-6,10,14H,7-9,11,16H2,1-2H3
InChIKeyVURMTEJHRWWGMV-UHFFFAOYSA-N
XLogP0.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide with MolForge

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
3-amino-N,4,5-trimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740817
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide
CID 82748685
2-amino-N-methyl-N-(oxolan-3-yl)pyridine-4-sulfonamide
CID 82743975
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methyloxolan-3-amine
CID 82747867
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 60822991
4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 79477174
N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 99859364

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide (CID 82729748) is 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C2CCOC2)ccc1C#CCN.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is VURMTEJHRWWGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-10-15(6-5-13(12)4-3-8-16)21(18,19)17(2)14-7-9-20-11-14/h5-6,10,14H,7-9,11,16H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 308.40 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82729748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).