2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine

C11H14Cl2N2O2S — CID 106890235

IUPAC2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
SMILESCC1(Nc2c(Cl)cc(N)cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C11H14Cl2N2O2S/c1-11(2-3-18(16,17)6-11)15-10-8(12)4-7(14)5-9(10)13/h4-5,15H,2-3,6,14H2,1H3
InChIKeyMZNDYULNALMSHC-UHFFFAOYSA-N
MW309.22 g/mol
LogP2.56
Rot. Bonds2

About 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine

2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine (PubChem CID 106890235) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
PubChem CID106890235
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC Name2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
SMILESCC1(Nc2c(Cl)cc(N)cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C11H14Cl2N2O2S/c1-11(2-3-18(16,17)6-11)15-10-8(12)4-7(14)5-9(10)13/h4-5,15H,2-3,6,14H2,1H3
InChIKeyMZNDYULNALMSHC-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine
CID 63063432
2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 63678149
4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 103590227
5-amino-3-chloro-2-[(1-methylcyclobutyl)amino]benzamide
CID 107196745
6-hydrazinyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 80902625
2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine
CID 103436851
6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine
CID 114070830
5-amino-2,3-difluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 65020589
2-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 79073567
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248
3,5-dichloro-4-methoxy-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 51924106

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine?
The IUPAC name of 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine (CID 106890235) is 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine?
The canonical SMILES for 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine is CC1(Nc2c(Cl)cc(N)cc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine?
The InChIKey is MZNDYULNALMSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S/c1-11(2-3-18(16,17)6-11)15-10-8(12)4-7(14)5-9(10)13/h4-5,15H,2-3,6,14H2,1H3.
What are the key properties of 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine?
2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine has a molecular weight of 309.22 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 106890235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).