2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine

C12H19ClN2O2S — CID 64631374

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine
SMILESCC(CS(C)(=O)=O)Nc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2S/c1-9(8-18(4,16)17)14-10-5-6-12(15(2)3)11(13)7-10/h5-7,9,14H,8H2,1-4H3
InChIKeyOZDFEVMWVKGVJU-UHFFFAOYSA-N
MW290.82 g/mol
LogP2.25
Rot. Bonds5

About 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine

2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine (PubChem CID 64631374) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine
PubChem CID64631374
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine
SMILESCC(CS(C)(=O)=O)Nc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2S/c1-9(8-18(4,16)17)14-10-5-6-12(15(2)3)11(13)7-10/h5-7,9,14H,8H2,1-4H3
InChIKeyOZDFEVMWVKGVJU-UHFFFAOYSA-N
XLogP2.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine (CID 64631374) is 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine is CC(CS(C)(=O)=O)Nc1ccc(N(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine?
The InChIKey is OZDFEVMWVKGVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S/c1-9(8-18(4,16)17)14-10-5-6-12(15(2)3)11(13)7-10/h5-7,9,14H,8H2,1-4H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine has a molecular weight of 290.82 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 64631374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).