(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H18N2O5S — CID 8504598

IUPAC(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)CCC2)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H18N2O5S/c21-18(17-11-24-15-6-1-2-7-16(15)25-17)19-20-26(22,23)14-9-8-12-4-3-5-13(12)10-14/h1-2,6-10,17,20H,3-5,11H2,(H,19,21)/t17-/m0/s1
InChIKeyPEVONNWBTGERIW-KRWDZBQOSA-N
MW374.42 g/mol
LogP1.32
Rot. Bonds4

About (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 8504598) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID8504598
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)CCC2)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H18N2O5S/c21-18(17-11-24-15-6-1-2-7-16(15)25-17)19-20-26(22,23)14-9-8-12-4-3-5-13(12)10-14/h1-2,6-10,17,20H,3-5,11H2,(H,19,21)/t17-/m0/s1
InChIKeyPEVONNWBTGERIW-KRWDZBQOSA-N
XLogP1.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.32
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

(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940877
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
(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504581
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
(3R)-N'-(4-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940854
2,3-dihydro-1,4-benzodioxin-3-yl(2,3-dihydro-1H-inden-5-yl)methanone
CID 43161080
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797596
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanehydrazide
CID 8505533

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 8504598) is (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNS(=O)(=O)c1ccc2c(c1)CCC2)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is PEVONNWBTGERIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(17-11-24-15-6-1-2-7-16(15)25-17)19-20-26(22,23)14-9-8-12-4-3-5-13(12)10-14/h1-2,6-10,17,20H,3-5,11H2,(H,19,21)/t17-/m0/s1.
What are the key properties of (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 374.42 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 8504598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).