4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine

C11H15ClN2O2S — CID 115468877

IUPAC4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15ClN2O2S/c12-9-1-2-10(13)11(5-9)14-6-8-3-4-17(15,16)7-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyNUDWTJKLQXEQRT-UHFFFAOYSA-N
MW274.77 g/mol
LogP1.77
Rot. Bonds3

About 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine

4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine (PubChem CID 115468877) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
PubChem CID115468877
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15ClN2O2S/c12-9-1-2-10(13)11(5-9)14-6-8-3-4-17(15,16)7-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyNUDWTJKLQXEQRT-UHFFFAOYSA-N
XLogP1.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 51.77
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

4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 63094532
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
CID 113316900
2,6-dichloro-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,4-diamine
CID 106890288
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593147
2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
CID 62132713
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 47171265

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine (CID 115468877) is 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine is Nc1ccc(Cl)cc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is NUDWTJKLQXEQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c12-9-1-2-10(13)11(5-9)14-6-8-3-4-17(15,16)7-8/h1-2,5,8,14H,3-4,6-7,13H2.
What are the key properties of 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine?
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 274.77 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115468877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).