4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C19H23N3O4S — CID 22557272

IUPAC4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C19H23N3O4S/c1-25-15-13-17(21-9-7-20-8-10-21)19-18(14-15)22(11-12-26-19)27(23,24)16-5-3-2-4-6-16/h2-6,13-14,20H,7-12H2,1H3
InChIKeyJSNGBINRRMCKSN-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.69
Rot. Bonds4

About 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 22557272) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID22557272
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C19H23N3O4S/c1-25-15-13-17(21-9-7-20-8-10-21)19-18(14-15)22(11-12-26-19)27(23,24)16-5-3-2-4-6-16/h2-6,13-14,20H,7-12H2,1H3
InChIKeyJSNGBINRRMCKSN-UHFFFAOYSA-N
XLogP1.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 22557272) is 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is COc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1)CCO2.
What is the InChIKey of 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JSNGBINRRMCKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-25-15-13-17(21-9-7-20-8-10-21)19-18(14-15)22(11-12-26-19)27(23,24)16-5-3-2-4-6-16/h2-6,13-14,20H,7-12H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 389.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 22557272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).