2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide

C13H14N4O2S — CID 64525744

IUPAC2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NCc1ncc[nH]1
InChIInChI=1S/C13H14N4O2S/c14-7-3-5-11-4-1-2-6-12(11)20(18,19)17-10-13-15-8-9-16-13/h1-2,4,6,8-9,17H,7,10,14H2,(H,15,16)
InChIKeyLYXNOZMNNUYVKG-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.20
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide (PubChem CID 64525744) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
PubChem CID64525744
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NCc1ncc[nH]1
InChIInChI=1S/C13H14N4O2S/c14-7-3-5-11-4-1-2-6-12(11)20(18,19)17-10-13-15-8-9-16-13/h1-2,4,6,8-9,17H,7,10,14H2,(H,15,16)
InChIKeyLYXNOZMNNUYVKG-UHFFFAOYSA-N
XLogP0.20
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 63564336
3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64525944
2-(ethylaminomethyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069257
3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide
CID 115993693
3-chloro-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64532116
2-[(cyclopropylamino)methyl]-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069321
4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863801
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
1-[2-(aminomethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanesulfonamide
CID 64530642
2-(3-aminoprop-1-ynyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 60845512
5-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]pentanamide
CID 106240784
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60845011

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide (CID 64525744) is 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide is NCC#Cc1ccccc1S(=O)(=O)NCc1ncc[nH]1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide?
The InChIKey is LYXNOZMNNUYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-7-3-5-11-4-1-2-6-12(11)20(18,19)17-10-13-15-8-9-16-13/h1-2,4,6,8-9,17H,7,10,14H2,(H,15,16).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide has a molecular weight of 290.35 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64525744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).