1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide

C14H18ClNO5S2 — CID 128776261

IUPAC1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCS(=O)(=O)C2COCCC21
InChIInChI=1S/C14H18ClNO5S2/c1-10-3-2-4-11(15)14(10)23(19,20)16-6-8-22(17,18)13-9-21-7-5-12(13)16/h2-4,12-13H,5-9H2,1H3
InChIKeySPLVFVSQTPQXPH-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.23
Rot. Bonds2

About 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide

1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide (PubChem CID 128776261) has the molecular formula C14H18ClNO5S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide
PubChem CID128776261
Molecular FormulaC14H18ClNO5S2
Molecular Weight379.89 g/mol
Exact Mass379.03
IUPAC Name1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCS(=O)(=O)C2COCCC21
InChIInChI=1S/C14H18ClNO5S2/c1-10-3-2-4-11(15)14(10)23(19,20)16-6-8-22(17,18)13-9-21-7-5-12(13)16/h2-4,12-13H,5-9H2,1H3
InChIKeySPLVFVSQTPQXPH-UHFFFAOYSA-N
XLogP1.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide?
The IUPAC name of 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide (CID 128776261) is 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide is Cc1cccc(Cl)c1S(=O)(=O)N1CCS(=O)(=O)C2COCCC21.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide?
The InChIKey is SPLVFVSQTPQXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S2/c1-10-3-2-4-11(15)14(10)23(19,20)16-6-8-22(17,18)13-9-21-7-5-12(13)16/h2-4,12-13H,5-9H2,1H3.
What are the key properties of 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide?
1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide has a molecular weight of 379.89 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide is sourced from PubChem (CID 128776261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).