2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide

C14H13ClF3NO4S2 — CID 60542290

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide
SMILESC#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H13ClF3NO4S2/c1-2-6-19(11-5-7-24(20,21)9-11)25(22,23)13-8-10(14(16,17)18)3-4-12(13)15/h1,3-4,8,11H,5-7,9H2
InChIKeyVFGPUNXGMHFVKW-UHFFFAOYSA-N
MW415.84 g/mol
LogP2.17
Rot. Bonds4

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 60542290) has the molecular formula C14H13ClF3NO4S2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID60542290
Molecular FormulaC14H13ClF3NO4S2
Molecular Weight415.84 g/mol
Exact Mass414.99
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide
SMILESC#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H13ClF3NO4S2/c1-2-6-19(11-5-7-24(20,21)9-11)25(22,23)13-8-10(14(16,17)18)3-4-12(13)15/h1,3-4,8,11H,5-7,9H2
InChIKeyVFGPUNXGMHFVKW-UHFFFAOYSA-N
XLogP2.17
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 52.17
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

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 18170868
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
CID 55913299
N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
N-(1,1-dioxothiolan-3-yl)-2,3,5,6-tetramethyl-N-prop-2-ynylbenzenesulfonamide
CID 60542288
3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
CID 129360450
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 46557060
N-(azetidin-3-yl)-2-chloro-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 66184263
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003548
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropane-2-sulfonamide
CID 61354879
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 100701769
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide
CID 60542629

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide (CID 60542290) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide is C#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VFGPUNXGMHFVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO4S2/c1-2-6-19(11-5-7-24(20,21)9-11)25(22,23)13-8-10(14(16,17)18)3-4-12(13)15/h1,3-4,8,11H,5-7,9H2.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 415.84 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 60542290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).