3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide

C13H18ClNO4S — CID 106913546

IUPAC3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1cccc(C2OCCO2)c1
InChIInChI=1S/C13H18ClNO4S/c1-10(8-14)9-20(16,17)15-12-4-2-3-11(7-12)13-18-5-6-19-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3
InChIKeyQLHBADRFZOSBLN-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.35
Rot. Bonds6

About 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide

3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide (PubChem CID 106913546) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide
PubChem CID106913546
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1cccc(C2OCCO2)c1
InChIInChI=1S/C13H18ClNO4S/c1-10(8-14)9-20(16,17)15-12-4-2-3-11(7-12)13-18-5-6-19-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3
InChIKeyQLHBADRFZOSBLN-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 118095408
N-[3-(1,3-dioxolan-2-yl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 118095409
N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide
CID 123442427
N-(3-(1,3-Dioxan-2-yl)phenyl)methanesulfonamide
CID 847928
phenyl-N-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide
CID 990877
2-(3-Chloropropyl)-2-(4-methanesulfonamidophenyl)-1,3-dioxolane
CID 18998867
2-(3-Aminophenyl)-1,3-dioxole-4-sulfonamide
CID 66916067
N-[4-(1,3-dioxolan-2-yl)phenyl]methanesulfonamide
CID 110732844
[(4R,5R)-5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonamide
CID 135359301
[(4S,5S)-5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonamide
CID 135359346
O-ethyl 3-(3-chloropropylsulfonylamino)-5-ethylbenzenecarbothioate
CID 141092401
N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide;ethane
CID 144848013

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide (CID 106913546) is 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1cccc(C2OCCO2)c1.
What is the InChIKey of 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide?
The InChIKey is QLHBADRFZOSBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-10(8-14)9-20(16,17)15-12-4-2-3-11(7-12)13-18-5-6-19-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3.
What are the key properties of 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 319.81 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 106913546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).