4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide

C13H18ClNO4S — CID 82775376

IUPAC4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C2(C)OCC(CCl)O2)cc1
InChIInChI=1S/C13H18ClNO4S/c1-13(18-9-11(8-14)19-13)10-4-6-12(7-5-10)20(16,17)15(2)3/h4-7,11H,8-9H2,1-3H3
InChIKeyMDGQVKGQEURXRU-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.76
Rot. Bonds4

About 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide

4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 82775376) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID82775376
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C2(C)OCC(CCl)O2)cc1
InChIInChI=1S/C13H18ClNO4S/c1-13(18-9-11(8-14)19-13)10-4-6-12(7-5-10)20(16,17)15(2)3/h4-7,11H,8-9H2,1-3H3
InChIKeyMDGQVKGQEURXRU-UHFFFAOYSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-(4-ethenyl-5-phenyl-1,3-dioxolan-2-ylidene)-4-methylbenzenesulfonamide
CID 138974778
2-(Chloromethyl)-2-phenyl-1,3-dioxolane;methyl methanesulfonate
CID 143933642
4-(4-chloro-2-methyloxan-2-yl)-N,N-dimethylbenzenesulfonamide
CID 64106048
4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide
CID 82776625
4-(Chloromethyl)-2-methyl-2-(4-methylsulfonylphenyl)-1,3-dioxolane
CID 82778653
4-(1,3-Dioxolan-4-yl)benzenesulfonyl chloride
CID 84706717
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide
CID 86795558
4-(2-Methyl-1,3-dioxolan-2-yl)benzene-1-sulfonyl chloride
CID 130750049
4-(2-Methyl-1,3-dioxolan-2-yl)benzene-1-sulfonamide
CID 154122585
(NE)-N-[(4S)-4-(chloromethyl)-4-phenyl-1,3-dioxolan-2-ylidene]-4-methylbenzenesulfonamide
CID 177598000
3-(1,3-dioxolan-2-yl)-N,N-dimethylbenzene-1-sulfonamide
CID 177801666

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide (CID 82775376) is 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C2(C)OCC(CCl)O2)cc1.
What is the InChIKey of 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MDGQVKGQEURXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-13(18-9-11(8-14)19-13)10-4-6-12(7-5-10)20(16,17)15(2)3/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide?
4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82775376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).