1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide

C22H25N3O4S2 — CID 20926958

IUPAC1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
SMILESO=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)cc2N1
InChIInChI=1S/C22H25N3O4S2/c26-21-15-30-20-7-6-18(14-19(20)24-21)31(28,29)25-12-9-17(10-13-25)22(27)23-11-8-16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H,23,27)(H,24,26)
InChIKeyGXTGPXXZHYQKEJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.49
Rot. Bonds6

About 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide

1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide (PubChem CID 20926958) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
PubChem CID20926958
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
SMILESO=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)cc2N1
InChIInChI=1S/C22H25N3O4S2/c26-21-15-30-20-7-6-18(14-19(20)24-21)31(28,29)25-12-9-17(10-13-25)22(27)23-11-8-16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H,23,27)(H,24,26)
InChIKeyGXTGPXXZHYQKEJ-UHFFFAOYSA-N
XLogP2.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22550008
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 92505398
N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyclopentanecarboxamide
CID 110790797
1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 22549897
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 92692642
1-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 31398646
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962
1-(4-methylphenyl)sulfonyl-N-[3-(2-phenylethoxy)propyl]piperidine-4-carboxamide
CID 55861964
7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935230
N-benzyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550066
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136

Frequently Asked Questions

What is the IUPAC name of 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide (CID 20926958) is 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide is O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)cc2N1.
What is the InChIKey of 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The InChIKey is GXTGPXXZHYQKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c26-21-15-30-20-7-6-18(14-19(20)24-21)31(28,29)25-12-9-17(10-13-25)22(27)23-11-8-16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H,23,27)(H,24,26).
What are the key properties of 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide?
1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 20926958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).