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

C13H14BrNO4S2 — CID 55913299

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4S2/c1-2-8-15(12-7-9-20(16,17)10-12)21(18,19)13-5-3-11(14)4-6-13/h1,3-6,12H,7-10H2
InChIKeyWAMLLDZYPGULBD-UHFFFAOYSA-N
MW392.30 g/mol
LogP1.26
Rot. Bonds4

About 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 55913299) has the molecular formula C13H14BrNO4S2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID55913299
Molecular FormulaC13H14BrNO4S2
Molecular Weight392.30 g/mol
Exact Mass390.95
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4S2/c1-2-8-15(12-7-9-20(16,17)10-12)21(18,19)13-5-3-11(14)4-6-13/h1,3-6,12H,7-10H2
InChIKeyWAMLLDZYPGULBD-UHFFFAOYSA-N
XLogP1.26
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52541834
N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
N-(1,1-dioxothiolan-3-yl)-2,3,5,6-tetramethyl-N-prop-2-ynylbenzenesulfonamide
CID 60542288
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide
CID 60542290
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
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide
CID 129366084

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide (CID 55913299) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is WAMLLDZYPGULBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S2/c1-2-8-15(12-7-9-20(16,17)10-12)21(18,19)13-5-3-11(14)4-6-13/h1,3-6,12H,7-10H2.
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 392.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 55913299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).