4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane

C38H48N4O6S2 — CID 158388499

IUPAC4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane
SMILESCC.CC.O=S(=O)(c1ccccc1)c1ccc2c(c1)N(C1CNC1)CCO2.O=S(=O)(c1ccccc1)c1ccc2c(c1)OCCN2C1CNC1
InChIInChI=1S/2C17H18N2O3S.2C2H6/c20-23(21,14-4-2-1-3-5-14)15-6-7-17-16(10-15)19(8-9-22-17)13-11-18-12-13;20-23(21,14-4-2-1-3-5-14)15-6-7-16-17(10-15)22-9-8-19(16)13-11-18-12-13;2*1-2/h2*1-7,10,13,18H,8-9,11-12H2;2*1-2H3
InChIKeyGWQQUSAATNZMQR-UHFFFAOYSA-N
MW720.96 g/mol
LogP5.43
Rot. Bonds6

About 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane

4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane (PubChem CID 158388499) has the molecular formula C38H48N4O6S2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane.

Molecular Properties

Compound Name4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane
PubChem CID158388499
Molecular FormulaC38H48N4O6S2
Molecular Weight720.96 g/mol
Exact Mass720.30
IUPAC Name4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane
SMILESCC.CC.O=S(=O)(c1ccccc1)c1ccc2c(c1)N(C1CNC1)CCO2.O=S(=O)(c1ccccc1)c1ccc2c(c1)OCCN2C1CNC1
InChIInChI=1S/2C17H18N2O3S.2C2H6/c20-23(21,14-4-2-1-3-5-14)15-6-7-17-16(10-15)19(8-9-22-17)13-11-18-12-13;20-23(21,14-4-2-1-3-5-14)15-6-7-16-17(10-15)22-9-8-19(16)13-11-18-12-13;2*1-2/h2*1-7,10,13,18H,8-9,11-12H2;2*1-2H3
InChIKeyGWQQUSAATNZMQR-UHFFFAOYSA-N
XLogP5.43
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine
CID 137484890
7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine
CID 159103013
6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 58641530
7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine
CID 58641535
1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
CID 11544229
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]cyclopentanecarboxamide
CID 140520706
7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 19774233
2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole
CID 56969169
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
4-cyclohexyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 154994787
1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine
CID 11632445
(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
CID 67250237

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane?
The IUPAC name of 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane (CID 158388499) is 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane.
What is the SMILES notation for 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane?
The canonical SMILES for 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane is CC.CC.O=S(=O)(c1ccccc1)c1ccc2c(c1)N(C1CNC1)CCO2.O=S(=O)(c1ccccc1)c1ccc2c(c1)OCCN2C1CNC1.
What is the InChIKey of 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane?
The InChIKey is GWQQUSAATNZMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2O3S.2C2H6/c20-23(21,14-4-2-1-3-5-14)15-6-7-17-16(10-15)19(8-9-22-17)13-11-18-12-13;20-23(21,14-4-2-1-3-5-14)15-6-7-16-17(10-15)22-9-8-19(16)13-11-18-12-13;2*1-2/h2*1-7,10,13,18H,8-9,11-12H2;2*1-2H3.
What are the key properties of 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane?
4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane has a molecular weight of 720.96 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane is sourced from PubChem (CID 158388499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).