6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)

C22H28Cl2N6O14S4 — CID 91219691

IUPAC6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)
SMILESCc1nc2ccc(Cl)c(S(=O)(=O)N3CCNCC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O.O=S1OOO1.O=S1OOO1
InChIInChI=1S/C12H14ClN3O3S.C10H14ClN3O3S.2O4S/c1-8-15-10-3-2-9(13)12(11(10)19-8)20(17,18)16-6-4-14-5-7-16;11-7-1-2-8(12)9(15)10(7)18(16,17)14-5-3-13-4-6-14;2*1-5-3-2-4-5/h2-3,14H,4-7H2,1H3;1-2,13,15H,3-6,12H2;;
InChIKeyDDBDLVRYQAORQF-UHFFFAOYSA-N
MW799.67 g/mol
LogP0.52
Rot. Bonds4

About 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)

6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide) (PubChem CID 91219691) has the molecular formula C22H28Cl2N6O14S4 and a molecular weight of 799.67 g/mol. Its IUPAC name is 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide).

Molecular Properties

Compound Name6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)
PubChem CID91219691
Molecular FormulaC22H28Cl2N6O14S4
Molecular Weight799.67 g/mol
Exact Mass797.99
IUPAC Name6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)
SMILESCc1nc2ccc(Cl)c(S(=O)(=O)N3CCNCC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O.O=S1OOO1.O=S1OOO1
InChIInChI=1S/C12H14ClN3O3S.C10H14ClN3O3S.2O4S/c1-8-15-10-3-2-9(13)12(11(10)19-8)20(17,18)16-6-4-14-5-7-16;11-7-1-2-8(12)9(15)10(7)18(16,17)14-5-3-13-4-6-14;2*1-5-3-2-4-5/h2-3,14H,4-7H2,1H3;1-2,13,15H,3-6,12H2;;
InChIKeyDDBDLVRYQAORQF-UHFFFAOYSA-N
XLogP0.52
TPSA260.62 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.67
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)?
The IUPAC name of 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide) (CID 91219691) is 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide).
What is the SMILES notation for 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)?
The canonical SMILES for 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide) is Cc1nc2ccc(Cl)c(S(=O)(=O)N3CCNCC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O.O=S1OOO1.O=S1OOO1.
What is the InChIKey of 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)?
The InChIKey is DDBDLVRYQAORQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S.C10H14ClN3O3S.2O4S/c1-8-15-10-3-2-9(13)12(11(10)19-8)20(17,18)16-6-4-14-5-7-16;11-7-1-2-8(12)9(15)10(7)18(16,17)14-5-3-13-4-6-14;2*1-5-3-2-4-5/h2-3,14H,4-7H2,1H3;1-2,13,15H,3-6,12H2;;.
What are the key properties of 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide)?
6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide) has a molecular weight of 799.67 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-piperazin-1-ylsulfonylphenol;6-chloro-2-methyl-7-piperazin-1-ylsulfonyl-1,3-benzoxazole;bis(trioxathietane 4-oxide) is sourced from PubChem (CID 91219691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).