6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

C17H15ClN2O3S — CID 141293458

IUPAC6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2ccc(S(=O)(=O)n3ccc4c(Cl)cccc43)cc21
InChIInChI=1S/C17H15ClN2O3S/c1-19-9-10-23-17-6-5-12(11-16(17)19)24(21,22)20-8-7-13-14(18)3-2-4-15(13)20/h2-8,11H,9-10H2,1H3
InChIKeyPMHPRZFBLVHJPZ-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.36
Rot. Bonds2

About 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 141293458) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID141293458
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2ccc(S(=O)(=O)n3ccc4c(Cl)cccc43)cc21
InChIInChI=1S/C17H15ClN2O3S/c1-19-9-10-23-17-6-5-12(11-16(17)19)24(21,22)20-8-7-13-14(18)3-2-4-15(13)20/h2-8,11H,9-10H2,1H3
InChIKeyPMHPRZFBLVHJPZ-UHFFFAOYSA-N
XLogP3.36
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056039
N-(3-chloro-2-methylphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22518919
1-(benzenesulfonyl)-4-chloroindole
CID 11716255
7-(4-chloroindol-1-yl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10155466
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562
6-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 25129998
1-(3-chloro-4-fluorophenyl)sulfonyl-4-piperazin-1-ylindole
CID 10271920
7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 59259487
4-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 46272074
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 141293458) is 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2ccc(S(=O)(=O)n3ccc4c(Cl)cccc43)cc21.
What is the InChIKey of 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PMHPRZFBLVHJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-19-9-10-23-17-6-5-12(11-16(17)19)24(21,22)20-8-7-13-14(18)3-2-4-15(13)20/h2-8,11H,9-10H2,1H3.
What are the key properties of 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 362.84 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 141293458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).