2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide

C13H15ClF3NO4S — CID 3736917

IUPAC2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)OCC(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)O1
InChIInChI=1S/C13H15ClF3NO4S/c1-12(2)21-7-9(22-12)6-18-23(19,20)11-5-8(13(15,16)17)3-4-10(11)14/h3-5,9,18H,6-7H2,1-2H3
InChIKeyLUVVQISTGGQPQR-UHFFFAOYSA-N
MW373.78 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 3736917) has the molecular formula C13H15ClF3NO4S and a molecular weight of 373.78 g/mol. Its IUPAC name is 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID3736917
Molecular FormulaC13H15ClF3NO4S
Molecular Weight373.78 g/mol
Exact Mass373.04
IUPAC Name2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)OCC(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)O1
InChIInChI=1S/C13H15ClF3NO4S/c1-12(2)21-7-9(22-12)6-18-23(19,20)11-5-8(13(15,16)17)3-4-10(11)14/h3-5,9,18H,6-7H2,1-2H3
InChIKeyLUVVQISTGGQPQR-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide (CID 3736917) is 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide is CC1(C)OCC(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)O1.
What is the InChIKey of 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LUVVQISTGGQPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO4S/c1-12(2)21-7-9(22-12)6-18-23(19,20)11-5-8(13(15,16)17)3-4-10(11)14/h3-5,9,18H,6-7H2,1-2H3.
What are the key properties of 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 373.78 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3736917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).