2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine

C12H17ClN2O2S — CID 54867399

IUPAC2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-15(2)12-4-3-9(7-11(12)13)14-10-5-6-18(16,17)8-10/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyQSHLKNOAANCBJX-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.01
Rot. Bonds3

About 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine

2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 54867399) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID54867399
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-15(2)12-4-3-9(7-11(12)13)14-10-5-6-18(16,17)8-10/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyQSHLKNOAANCBJX-UHFFFAOYSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.01
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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Related Compounds

2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 63162631
2-chloro-1-N,1-N-dimethyl-4-N-(3-methylcyclobutyl)benzene-1,4-diamine
CID 104860241
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine
CID 63335531
2-chloro-4-N-(3-ethoxycyclobutyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 112573937
N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
CID 43721635
N-(3-chloro-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43511704
2-chloro-1-N,1-N-dimethyl-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,4-diamine
CID 63450820
4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one
CID 63888509
2-chloro-4-N-(2,6-dimethylcyclohexyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63451177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine (CID 54867399) is 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(NC2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is QSHLKNOAANCBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-15(2)12-4-3-9(7-11(12)13)14-10-5-6-18(16,17)8-10/h3-4,7,10,14H,5-6,8H2,1-2H3.
What are the key properties of 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine?
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 288.80 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 54867399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).