2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide

C13H16N2O4S2 — CID 60845506

IUPAC2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S2/c14-8-3-5-11-4-1-2-6-13(11)21(18,19)15-12-7-9-20(16,17)10-12/h1-2,4,6,12,15H,7-10,14H2
InChIKeyMEAQSWGPMNINSD-UHFFFAOYSA-N
MW328.42 g/mol
LogP-0.54
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide (PubChem CID 60845506) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
PubChem CID60845506
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S2/c14-8-3-5-11-4-1-2-6-13(11)21(18,19)15-12-7-9-20(16,17)10-12/h1-2,4,6,12,15H,7-10,14H2
InChIKeyMEAQSWGPMNINSD-UHFFFAOYSA-N
XLogP-0.54
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-hydrazinylbenzenesulfonamide
CID 43454796
2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 63661457
N-(1,1-dioxothiolan-3-yl)-2-(ethylamino)benzenesulfonamide
CID 62162999
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]-N-cyclopropylacetamide
CID 60844819
N-(1,1-dioxothian-3-yl)-2-hydrazinylbenzenesulfonamide
CID 63923756
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297965
2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 62131826
2-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823701
N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 7189339
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide (CID 60845506) is 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide is NCC#Cc1ccccc1S(=O)(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
The InChIKey is MEAQSWGPMNINSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c14-8-3-5-11-4-1-2-6-13(11)21(18,19)15-12-7-9-20(16,17)10-12/h1-2,4,6,12,15H,7-10,14H2.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide has a molecular weight of 328.42 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 60845506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).