(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C15H12Cl2N2O5S — CID 8504581

IUPAC(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H12Cl2N2O5S/c16-9-5-10(17)7-11(6-9)25(21,22)19-18-15(20)14-8-23-12-3-1-2-4-13(12)24-14/h1-7,14,19H,8H2,(H,18,20)/t14-/m1/s1
InChIKeyVDKGYHSFJRXLEL-CQSZACIVSA-N
MW403.24 g/mol
LogP2.14
Rot. Bonds4

About (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 8504581) has the molecular formula C15H12Cl2N2O5S and a molecular weight of 403.24 g/mol. Its IUPAC name is (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID8504581
Molecular FormulaC15H12Cl2N2O5S
Molecular Weight403.24 g/mol
Exact Mass401.98
IUPAC Name(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H12Cl2N2O5S/c16-9-5-10(17)7-11(6-9)25(21,22)19-18-15(20)14-8-23-12-3-1-2-4-13(12)24-14/h1-7,14,19H,8H2,(H,18,20)/t14-/m1/s1
InChIKeyVDKGYHSFJRXLEL-CQSZACIVSA-N
XLogP2.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 71903623
N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3143898
(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940877
(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504598
N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4820031
(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2697098
N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24559580
(3R)-N'-(4-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940854
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 8504581) is (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is VDKGYHSFJRXLEL-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12Cl2N2O5S/c16-9-5-10(17)7-11(6-9)25(21,22)19-18-15(20)14-8-23-12-3-1-2-4-13(12)24-14/h1-7,14,19H,8H2,(H,18,20)/t14-/m1/s1.
What are the key properties of (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 403.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 8504581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).