N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide

C13H14N2O6S2 — CID 55913300

IUPACN-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6S2/c1-2-8-14(11-7-9-22(18,19)10-11)23(20,21)13-6-4-3-5-12(13)15(16)17/h1,3-6,11H,7-10H2
InChIKeyJMYWOQMBPMGKJR-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.41
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 55913300) has the molecular formula C13H14N2O6S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID55913300
Molecular FormulaC13H14N2O6S2
Molecular Weight358.40 g/mol
Exact Mass358.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6S2/c1-2-8-14(11-7-9-22(18,19)10-11)23(20,21)13-6-4-3-5-12(13)15(16)17/h1,3-6,11H,7-10H2
InChIKeyJMYWOQMBPMGKJR-UHFFFAOYSA-N
XLogP0.41
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide
CID 55384160
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
CID 55913299
N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 141181575
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide
CID 60542290
N-(1,1-dioxothiolan-3-yl)-2,3,5,6-tetramethyl-N-prop-2-ynylbenzenesulfonamide
CID 60542288
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 16757129
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 51169210
N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide
CID 123775397
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropane-2-sulfonamide
CID 61354879
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide
CID 60542629
methyl 2-[(2-cyanophenyl)sulfonyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 31853686

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide (CID 55913300) is N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is JMYWOQMBPMGKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S2/c1-2-8-14(11-7-9-22(18,19)10-11)23(20,21)13-6-4-3-5-12(13)15(16)17/h1,3-6,11H,7-10H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 358.40 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 55913300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).