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

C21H22ClN3O4S2 — CID 20927368

IUPACN-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2NC1=O
InChIInChI=1S/C21H22ClN3O4S2/c1-13-20(26)24-18-12-17(5-6-19(18)30-13)31(28,29)25-9-7-14(8-10-25)21(27)23-16-4-2-3-15(22)11-16/h2-6,11-14H,7-10H2,1H3,(H,23,27)(H,24,26)
InChIKeyCUGYRXXQXRXBQB-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.81
Rot. Bonds4

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

N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 20927368) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID20927368
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC NameN-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2NC1=O
InChIInChI=1S/C21H22ClN3O4S2/c1-13-20(26)24-18-12-17(5-6-19(18)30-13)31(28,29)25-9-7-14(8-10-25)21(27)23-16-4-2-3-15(22)11-16/h2-6,11-14H,7-10H2,1H3,(H,23,27)(H,24,26)
InChIKeyCUGYRXXQXRXBQB-UHFFFAOYSA-N
XLogP3.81
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide (CID 20927368) is N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide is CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2NC1=O.
What is the InChIKey of N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is CUGYRXXQXRXBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-13-20(26)24-18-12-17(5-6-19(18)30-13)31(28,29)25-9-7-14(8-10-25)21(27)23-16-4-2-3-15(22)11-16/h2-6,11-14H,7-10H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide?
N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20927368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).