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

C23H27N3O4S2 — CID 20927396

IUPACN-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C
InChIInChI=1S/C23H27N3O4S2/c1-14-4-5-18(12-15(14)2)24-23(28)17-8-10-26(11-9-17)32(29,30)19-6-7-21-20(13-19)25-22(27)16(3)31-21/h4-7,12-13,16-17H,8-11H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyTYCSFNJGZZLEMF-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.78
Rot. Bonds4

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

N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 20927396) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID20927396
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC NameN-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C
InChIInChI=1S/C23H27N3O4S2/c1-14-4-5-18(12-15(14)2)24-23(28)17-8-10-26(11-9-17)32(29,30)19-6-7-21-20(13-19)25-22(27)16(3)31-21/h4-7,12-13,16-17H,8-11H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyTYCSFNJGZZLEMF-UHFFFAOYSA-N
XLogP3.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide (CID 20927396) is N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is TYCSFNJGZZLEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-14-4-5-18(12-15(14)2)24-23(28)17-8-10-26(11-9-17)32(29,30)19-6-7-21-20(13-19)25-22(27)16(3)31-21/h4-7,12-13,16-17H,8-11H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide?
N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20927396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).