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

C13H15ClF3NO4S2 — CID 18170868

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H15ClF3NO4S2/c1-2-18(10-5-6-23(19,20)8-10)24(21,22)12-7-9(13(15,16)17)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyXUPIOZATWJIILH-UHFFFAOYSA-N
MW405.85 g/mol
LogP2.56
Rot. Bonds4

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

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 18170868) has the molecular formula C13H15ClF3NO4S2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID18170868
Molecular FormulaC13H15ClF3NO4S2
Molecular Weight405.85 g/mol
Exact Mass405.01
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H15ClF3NO4S2/c1-2-18(10-5-6-23(19,20)8-10)24(21,22)12-7-9(13(15,16)17)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyXUPIOZATWJIILH-UHFFFAOYSA-N
XLogP2.56
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide (CID 18170868) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide is 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-ethyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XUPIOZATWJIILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO4S2/c1-2-18(10-5-6-23(19,20)8-10)24(21,22)12-7-9(13(15,16)17)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 405.85 g/mol, XLogP of 2.56, 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-ethyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 18170868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).