4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine

C22H28N4O3S — CID 71082007

IUPAC4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)CC3)CC1
InChIInChI=1S/C22H28N4O3S/c1-23-9-11-25(12-10-23)18-4-3-17-7-8-26(21(17)15-18)30(27,28)19-5-6-20-22(16-19)29-14-13-24(20)2/h3-6,15-16H,7-14H2,1-2H3
InChIKeyGLVRHKDWDLBQKE-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.02
Rot. Bonds3

About 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine

4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 71082007) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID71082007
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)CC3)CC1
InChIInChI=1S/C22H28N4O3S/c1-23-9-11-25(12-10-23)18-4-3-17-7-8-26(21(17)15-18)30(27,28)19-5-6-20-22(16-19)29-14-13-24(20)2/h3-6,15-16H,7-14H2,1-2H3
InChIKeyGLVRHKDWDLBQKE-UHFFFAOYSA-N
XLogP2.02
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(3,4-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]morpholine
CID 110316144
4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydroindol-6-yl]morpholine
CID 110316148
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)-2,3-dihydroindole
CID 155552356
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
4-[1-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydroindol-6-yl]morpholine
CID 110316149
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methoxy-2,3-dihydroindole
CID 56800307
4-[1-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]morpholine
CID 110316150
7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 91368011
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2,3-dihydroindole
CID 46807431
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110639743
7-(3-ethyl-6-piperazin-1-ylindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formic acid
CID 158801869
4-[1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]morpholine
CID 110316268

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine (CID 71082007) is 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine is CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)CC3)CC1.
What is the InChIKey of 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is GLVRHKDWDLBQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-23-9-11-25(12-10-23)18-4-3-17-7-8-26(21(17)15-18)30(27,28)19-5-6-20-22(16-19)29-14-13-24(20)2/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine?
4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 428.56 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 71082007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).