4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide

C13H17ClN2O4S — CID 102566699

IUPAC4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide
SMILESCN(C)N(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H17ClN2O4S/c1-15(2)16(11-7-21(19,20)8-12(11)17)13(18)9-3-5-10(14)6-4-9/h3-6,11-12,17H,7-8H2,1-2H3
InChIKeyOPONACLBDADSBV-UHFFFAOYSA-N
MW332.81 g/mol
LogP0.42
Rot. Bonds3

About 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide

4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide (PubChem CID 102566699) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide.

Molecular Properties

Compound Name4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide
PubChem CID102566699
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide
SMILESCN(C)N(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H17ClN2O4S/c1-15(2)16(11-7-21(19,20)8-12(11)17)13(18)9-3-5-10(14)6-4-9/h3-6,11-12,17H,7-8H2,1-2H3
InChIKeyOPONACLBDADSBV-UHFFFAOYSA-N
XLogP0.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 102566146
2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate
CID 102566694
N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide
CID 100825628
4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide
CID 114088799
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 100825376
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
CID 40842810
4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide
CID 154747651
N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566622
N-(4-chlorobenzoyl)-N-methylcarbamoyl chloride
CID 54256213
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
4-chloro-N-(2-chlorocyclohexyl)-N-methylbenzamide
CID 102638083

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide?
The IUPAC name of 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide (CID 102566699) is 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide.
What is the SMILES notation for 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide?
The canonical SMILES for 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide is CN(C)N(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide?
The InChIKey is OPONACLBDADSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-15(2)16(11-7-21(19,20)8-12(11)17)13(18)9-3-5-10(14)6-4-9/h3-6,11-12,17H,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide?
4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide has a molecular weight of 332.81 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide is sourced from PubChem (CID 102566699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).