N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C20H20ClN3O6S — CID 55461385

IUPACN'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20ClN3O6S/c21-16-5-4-14(31(27,28)24-7-1-2-8-24)12-15(16)20(26)23-22-19(25)13-3-6-17-18(11-13)30-10-9-29-17/h3-6,11-12H,1-2,7-10H2,(H,22,25)(H,23,26)
InChIKeyWOSVAVUSXAFFHM-UHFFFAOYSA-N
MW465.92 g/mol
LogP1.97
Rot. Bonds4

About N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55461385) has the molecular formula C20H20ClN3O6S and a molecular weight of 465.92 g/mol. Its IUPAC name is N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55461385
Molecular FormulaC20H20ClN3O6S
Molecular Weight465.92 g/mol
Exact Mass465.08
IUPAC NameN'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20ClN3O6S/c21-16-5-4-14(31(27,28)24-7-1-2-8-24)12-15(16)20(26)23-22-19(25)13-3-6-17-18(11-13)30-10-9-29-17/h3-6,11-12H,1-2,7-10H2,(H,22,25)(H,23,26)
InChIKeyWOSVAVUSXAFFHM-UHFFFAOYSA-N
XLogP1.97
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2704625
N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)pyridine-3-carbohydrazide
CID 26641022
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704617
N'-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)-4-ethoxy-3-methoxybenzohydrazide
CID 26620956
5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 28590362
2-chloro-N'-[2-(4-chlorophenyl)acetyl]-5-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 55348670
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1438189
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
CID 27693835
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9406618

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55461385) is N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(NNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is WOSVAVUSXAFFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6S/c21-16-5-4-14(31(27,28)24-7-1-2-8-24)12-15(16)20(26)23-22-19(25)13-3-6-17-18(11-13)30-10-9-29-17/h3-6,11-12H,1-2,7-10H2,(H,22,25)(H,23,26).
What are the key properties of N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 465.92 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55461385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).