1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide

C13H18ClNO3S — CID 82745962

IUPAC1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)Cc1ccc(CCl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-15(13-6-7-18-9-13)19(16,17)10-12-4-2-11(8-14)3-5-12/h2-5,13H,6-10H2,1H3
InChIKeyVPFAKIAKMYTWNJ-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide

1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide (PubChem CID 82745962) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide
PubChem CID82745962
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)Cc1ccc(CCl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-15(13-6-7-18-9-13)19(16,17)10-12-4-2-11(8-14)3-5-12/h2-5,13H,6-10H2,1H3
InChIKeyVPFAKIAKMYTWNJ-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide (CID 82745962) is 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide is CN(C1CCOC1)S(=O)(=O)Cc1ccc(CCl)cc1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide?
The InChIKey is VPFAKIAKMYTWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-15(13-6-7-18-9-13)19(16,17)10-12-4-2-11(8-14)3-5-12/h2-5,13H,6-10H2,1H3.
What are the key properties of 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide?
1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide is sourced from PubChem (CID 82745962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).