(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

C21H23ClN2O3S2 — CID 55589458

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCSc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C21H23ClN2O3S2/c1-15-2-5-18(6-3-15)29(26,27)23-10-8-16(9-11-23)21(25)24-12-13-28-20-7-4-17(22)14-19(20)24/h2-7,14,16H,8-13H2,1H3
InChIKeyFGOBRXILVCIIMM-UHFFFAOYSA-N
MW451.01 g/mol
LogP4.19
Rot. Bonds3

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 55589458) has the molecular formula C21H23ClN2O3S2 and a molecular weight of 451.01 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID55589458
Molecular FormulaC21H23ClN2O3S2
Molecular Weight451.01 g/mol
Exact Mass450.08
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCSc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C21H23ClN2O3S2/c1-15-2-5-18(6-3-15)29(26,27)23-10-8-16(9-11-23)21(25)24-12-13-28-20-7-4-17(22)14-19(20)24/h2-7,14,16H,8-13H2,1H3
InChIKeyFGOBRXILVCIIMM-UHFFFAOYSA-N
XLogP4.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 55589729
cyclopropyl-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46283729
[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
CID 46283727
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone
CID 55760672
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 52724337
(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone
CID 71976138
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 60537839
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
CID 20947045
2,3-dihydro-1,4-benzothiazin-4-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 55413240
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 55589458) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCSc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is FGOBRXILVCIIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S2/c1-15-2-5-18(6-3-15)29(26,27)23-10-8-16(9-11-23)21(25)24-12-13-28-20-7-4-17(22)14-19(20)24/h2-7,14,16H,8-13H2,1H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 451.01 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 55589458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).