3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide

C13H16Cl2N2O3S — CID 40842810

IUPAC3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
SMILESCN(C)N(C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16Cl2N2O3S/c1-16(2)17(12-3-4-21(19,20)8-12)13(18)9-5-10(14)7-11(15)6-9/h5-7,12H,3-4,8H2,1-2H3/t12-/m0/s1
InChIKeyZULJIEPMCRYCSN-LBPRGKRZSA-N
MW351.26 g/mol
LogP2.10
Rot. Bonds3

About 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide

3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide (PubChem CID 40842810) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
PubChem CID40842810
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
SMILESCN(C)N(C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16Cl2N2O3S/c1-16(2)17(12-3-4-21(19,20)8-12)13(18)9-5-10(14)7-11(15)6-9/h5-7,12H,3-4,8H2,1-2H3/t12-/m0/s1
InChIKeyZULJIEPMCRYCSN-LBPRGKRZSA-N
XLogP2.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide
CID 154747651
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methylbenzamide
CID 24679446
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 8019928
3-amino-4,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 61102704
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[2-(3,5-dichlorophenyl)ethyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 52512350
N-[2-(3,5-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51127064
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide?
The IUPAC name of 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide (CID 40842810) is 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide.
What is the SMILES notation for 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide?
The canonical SMILES for 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide is CN(C)N(C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide?
The InChIKey is ZULJIEPMCRYCSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-16(2)17(12-3-4-21(19,20)8-12)13(18)9-5-10(14)7-11(15)6-9/h5-7,12H,3-4,8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide?
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide has a molecular weight of 351.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide is sourced from PubChem (CID 40842810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).