N-[3-(dimethylamino)propyl]ethynesulfonamide

C7H14N2O2S — CID 123562809

IUPACN-[3-(dimethylamino)propyl]ethynesulfonamide
SMILESC#CS(=O)(=O)NCCCN(C)C
InChIInChI=1S/C7H14N2O2S/c1-4-12(10,11)8-6-5-7-9(2)3/h1,8H,5-7H2,2-3H3
InChIKeyWRXDFZXNTAZPJQ-UHFFFAOYSA-N
MW190.27 g/mol
LogP-0.55
Rot. Bonds5

About N-[3-(dimethylamino)propyl]ethynesulfonamide

N-[3-(dimethylamino)propyl]ethynesulfonamide (PubChem CID 123562809) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]ethynesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]ethynesulfonamide
PubChem CID123562809
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC NameN-[3-(dimethylamino)propyl]ethynesulfonamide
SMILESC#CS(=O)(=O)NCCCN(C)C
InChIInChI=1S/C7H14N2O2S/c1-4-12(10,11)8-6-5-7-9(2)3/h1,8H,5-7H2,2-3H3
InChIKeyWRXDFZXNTAZPJQ-UHFFFAOYSA-N
XLogP-0.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-N-methylmethanesulfonamide
CID 23010539
N-[3-(dimethylamino)propyl]methanesulfonamide
CID 4649199
N-[3-(dimethylamino)propyl]ethanesulfonamide
CID 5183259
3-(Methanesulfonamido)propyl-trimethylazanium
CID 18725235
N-(3-aminopropyl)ethynesulfonamide
CID 118474791
N-[3-(dimethylamino)propyl]methanesulfonamide;methane
CID 160577758
2-amino-N-[3-(dimethylamino)propyl]ethanesulfonamide
CID 16788570
N-[3-(prop-2-ynylamino)propyl]methanesulfonamide
CID 103825950

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]ethynesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]ethynesulfonamide (CID 123562809) is N-[3-(dimethylamino)propyl]ethynesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]ethynesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]ethynesulfonamide is C#CS(=O)(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]ethynesulfonamide?
The InChIKey is WRXDFZXNTAZPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-4-12(10,11)8-6-5-7-9(2)3/h1,8H,5-7H2,2-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]ethynesulfonamide?
N-[3-(dimethylamino)propyl]ethynesulfonamide has a molecular weight of 190.27 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]ethynesulfonamide is sourced from PubChem (CID 123562809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).