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

C21H28N2O5S2 — CID 92864593

IUPACethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)C[C@H](C)S3)CC1
InChIInChI=1S/C21H28N2O5S2/c1-3-28-21(25)16-8-10-22(11-9-16)30(26,27)17-6-7-19-18(12-17)23(13-14(2)29-19)20(24)15-4-5-15/h6-7,12,14-16H,3-5,8-11,13H2,1-2H3/t14-/m0/s1
InChIKeyCONYFOSCFYPVKB-AWEZNQCLSA-N
MW452.60 g/mol
LogP2.89
Rot. Bonds5

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

ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate (PubChem CID 92864593) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate
PubChem CID92864593
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Nameethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)C[C@H](C)S3)CC1
InChIInChI=1S/C21H28N2O5S2/c1-3-28-21(25)16-8-10-22(11-9-16)30(26,27)17-6-7-19-18(12-17)23(13-14(2)29-19)20(24)15-4-5-15/h6-7,12,14-16H,3-5,8-11,13H2,1-2H3/t14-/m0/s1
InChIKeyCONYFOSCFYPVKB-AWEZNQCLSA-N
XLogP2.89
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
CID 20947045
ethyl 1-[[1-(cyclopropanecarbonyl)-3,3-dimethyl-2H-indol-5-yl]sulfonyl]piperidine-4-carboxylate
CID 53105768
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864616
1-(2-methyl-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 126458902
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 822460
cyclopropyl-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46283729
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55921407

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate (CID 92864593) is ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-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(=O)C2CC2)C[C@H](C)S3)CC1.
What is the InChIKey of ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate?
The InChIKey is CONYFOSCFYPVKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-3-28-21(25)16-8-10-22(11-9-16)30(26,27)17-6-7-19-18(12-17)23(13-14(2)29-19)20(24)15-4-5-15/h6-7,12,14-16H,3-5,8-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate?
ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 92864593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).