ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate

C19H26N2O5S2 — CID 22550660

IUPACethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)CC1
InChIInChI=1S/C19H26N2O5S2/c1-4-26-19(23)15-7-9-20(10-8-15)28(24,25)16-5-6-18-17(11-16)21(14(3)22)12-13(2)27-18/h5-6,11,13,15H,4,7-10,12H2,1-3H3
InChIKeyDTNYWJZSOKHTHE-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.50
Rot. Bonds4

About ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate

ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 22550660) has the molecular formula C19H26N2O5S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID22550660
Molecular FormulaC19H26N2O5S2
Molecular Weight426.56 g/mol
Exact Mass426.13
IUPAC Nameethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)CC1
InChIInChI=1S/C19H26N2O5S2/c1-4-26-19(23)15-7-9-20(10-8-15)28(24,25)16-5-6-18-17(11-16)21(14(3)22)12-13(2)27-18/h5-6,11,13,15H,4,7-10,12H2,1-3H3
InChIKeyDTNYWJZSOKHTHE-UHFFFAOYSA-N
XLogP2.50
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate (CID 22550660) is ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)CC1.
What is the InChIKey of ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is DTNYWJZSOKHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S2/c1-4-26-19(23)15-7-9-20(10-8-15)28(24,25)16-5-6-18-17(11-16)21(14(3)22)12-13(2)27-18/h5-6,11,13,15H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 22550660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).