2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide

C14H18N2O2S2 — CID 107297965

IUPAC2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NCC1CCSC1
InChIInChI=1S/C14H18N2O2S2/c15-8-3-5-13-4-1-2-6-14(13)20(17,18)16-10-12-7-9-19-11-12/h1-2,4,6,12,16H,7-11,15H2
InChIKeyKXXBAPGMLFQGMU-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.03
Rot. Bonds4

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

2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide (PubChem CID 107297965) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
PubChem CID107297965
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NCC1CCSC1
InChIInChI=1S/C14H18N2O2S2/c15-8-3-5-13-4-1-2-6-14(13)20(17,18)16-10-12-7-9-19-11-12/h1-2,4,6,12,16H,7-11,15H2
InChIKeyKXXBAPGMLFQGMU-UHFFFAOYSA-N
XLogP1.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294800
6-amino-N-(thiolan-3-ylmethyl)naphthalene-1-sulfonamide
CID 107297048
2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]-N-cyclopropylacetamide
CID 60844819
5-(aminomethyl)-2-methyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089158
4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863801
4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297050
5-amino-2-ethyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294844
5-amino-2,4-difluoro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294857
5-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]pentanamide
CID 106240784
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064513
2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 60845506
2-cyano-N-(cyclopentylmethyl)benzenesulfonamide
CID 43317177

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide (CID 107297965) is 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide is NCC#Cc1ccccc1S(=O)(=O)NCC1CCSC1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is KXXBAPGMLFQGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c15-8-3-5-13-4-1-2-6-14(13)20(17,18)16-10-12-7-9-19-11-12/h1-2,4,6,12,16H,7-11,15H2.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 310.44 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107297965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).