1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine

C11H13Cl2NO2S — CID 163521583

IUPAC1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine
SMILESCC(=NCS(=O)(=O)c1ccc(C)cc1)C(Cl)Cl
InChIInChI=1S/C11H13Cl2NO2S/c1-8-3-5-10(6-4-8)17(15,16)7-14-9(2)11(12)13/h3-6,11H,7H2,1-2H3
InChIKeyGIULXPYSXJLGIW-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.99
Rot. Bonds4

About 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine

1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine (PubChem CID 163521583) has the molecular formula C11H13Cl2NO2S and a molecular weight of 294.20 g/mol. Its IUPAC name is 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine.

Molecular Properties

Compound Name1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine
PubChem CID163521583
Molecular FormulaC11H13Cl2NO2S
Molecular Weight294.20 g/mol
Exact Mass293.00
IUPAC Name1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine
SMILESCC(=NCS(=O)(=O)c1ccc(C)cc1)C(Cl)Cl
InChIInChI=1S/C11H13Cl2NO2S/c1-8-3-5-10(6-4-8)17(15,16)7-14-9(2)11(12)13/h3-6,11H,7H2,1-2H3
InChIKeyGIULXPYSXJLGIW-UHFFFAOYSA-N
XLogP2.99
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
N-methyl-N'-[(4-methylphenyl)sulfonylmethyl]methanediimine
CID 12707554
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
N-[(4-methylphenyl)sulfonylmethyl]hydroxylamine
CID 71371695
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 11278280
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine?
The IUPAC name of 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine (CID 163521583) is 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine.
What is the SMILES notation for 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine?
The canonical SMILES for 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine is CC(=NCS(=O)(=O)c1ccc(C)cc1)C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine?
The InChIKey is GIULXPYSXJLGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2S/c1-8-3-5-10(6-4-8)17(15,16)7-14-9(2)11(12)13/h3-6,11H,7H2,1-2H3.
What are the key properties of 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine?
1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine has a molecular weight of 294.20 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-N-[(4-methylphenyl)sulfonylmethyl]propan-2-imine is sourced from PubChem (CID 163521583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).