N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide

C13H18ClNO4S — CID 18998867

IUPACN-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2(CCCCl)OCCO2)cc1
InChIInChI=1S/C13H18ClNO4S/c1-20(16,17)15-12-5-3-11(4-6-12)13(7-2-8-14)18-9-10-19-13/h3-6,15H,2,7-10H2,1H3
InChIKeyDCJAUVIOHUTJEB-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.28
Rot. Bonds6

About N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide

N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide (PubChem CID 18998867) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide
PubChem CID18998867
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC NameN-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2(CCCCl)OCCO2)cc1
InChIInChI=1S/C13H18ClNO4S/c1-20(16,17)15-12-5-3-11(4-6-12)13(7-2-8-14)18-9-10-19-13/h3-6,15H,2,7-10H2,1H3
InChIKeyDCJAUVIOHUTJEB-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide (CID 18998867) is N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2(CCCCl)OCCO2)cc1.
What is the InChIKey of N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide?
The InChIKey is DCJAUVIOHUTJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-20(16,17)15-12-5-3-11(4-6-12)13(7-2-8-14)18-9-10-19-13/h3-6,15H,2,7-10H2,1H3.
What are the key properties of N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide?
N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 18998867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).