1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine

C8H9Cl2NO2S — CID 70348962

IUPAC1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine
SMILESCNC(Cl)(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9Cl2NO2S/c1-11-8(9,10)14(12,13)7-5-3-2-4-6-7/h2-6,11H,1H3
InChIKeyPPZLFQZANCZSNN-UHFFFAOYSA-N
MW254.14 g/mol
LogP1.77
Rot. Bonds3

About 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine

1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine (PubChem CID 70348962) has the molecular formula C8H9Cl2NO2S and a molecular weight of 254.14 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine
PubChem CID70348962
Molecular FormulaC8H9Cl2NO2S
Molecular Weight254.14 g/mol
Exact Mass252.97
IUPAC Name1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine
SMILESCNC(Cl)(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9Cl2NO2S/c1-11-8(9,10)14(12,13)7-5-3-2-4-6-7/h2-6,11H,1H3
InChIKeyPPZLFQZANCZSNN-UHFFFAOYSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine?
The IUPAC name of 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine (CID 70348962) is 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine is CNC(Cl)(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine?
The InChIKey is PPZLFQZANCZSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO2S/c1-11-8(9,10)14(12,13)7-5-3-2-4-6-7/h2-6,11H,1H3.
What are the key properties of 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine?
1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine has a molecular weight of 254.14 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-dichloro-N-methylmethanamine is sourced from PubChem (CID 70348962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).