4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C18H18ClN5O3S2 — CID 20765665

IUPAC4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc2nsnc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C18H18ClN5O3S2/c19-12-10-14(23-6-4-20-5-7-23)18-15(11-12)24(8-9-27-18)29(25,26)16-3-1-2-13-17(16)22-28-21-13/h1-3,10-11,20H,4-9H2
InChIKeyUUPZPAWSASFGFF-UHFFFAOYSA-N
MW451.96 g/mol
LogP2.34
Rot. Bonds3

About 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 20765665) has the molecular formula C18H18ClN5O3S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID20765665
Molecular FormulaC18H18ClN5O3S2
Molecular Weight451.96 g/mol
Exact Mass451.05
IUPAC Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc2nsnc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C18H18ClN5O3S2/c19-12-10-14(23-6-4-20-5-7-23)18-15(11-12)24(8-9-27-18)29(25,26)16-3-1-2-13-17(16)22-28-21-13/h1-3,10-11,20H,4-9H2
InChIKeyUUPZPAWSASFGFF-UHFFFAOYSA-N
XLogP2.34
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 20765665) is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc2nsnc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is UUPZPAWSASFGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S2/c19-12-10-14(23-6-4-20-5-7-23)18-15(11-12)24(8-9-27-18)29(25,26)16-3-1-2-13-17(16)22-28-21-13/h1-3,10-11,20H,4-9H2.
What are the key properties of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 451.96 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 20765665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).