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

C20H20Cl2N2O3S2 — CID 55589729

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C20H20Cl2N2O3S2/c21-15-1-4-17(5-2-15)29(26,27)23-9-7-14(8-10-23)20(25)24-11-12-28-19-6-3-16(22)13-18(19)24/h1-6,13-14H,7-12H2
InChIKeyXURWVUOXTPITII-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.53
Rot. Bonds3

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

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 55589729) has the molecular formula C20H20Cl2N2O3S2 and a molecular weight of 471.43 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID55589729
Molecular FormulaC20H20Cl2N2O3S2
Molecular Weight471.43 g/mol
Exact Mass470.03
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C20H20Cl2N2O3S2/c21-15-1-4-17(5-2-15)29(26,27)23-9-7-14(8-10-23)20(25)24-11-12-28-19-6-3-16(22)13-18(19)24/h1-6,13-14H,7-12H2
InChIKeyXURWVUOXTPITII-UHFFFAOYSA-N
XLogP4.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 55589458
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
(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone
CID 71976138
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 55589633
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 9117851
1-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 27234775
methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 55342506
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 18189913
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2059106

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone (CID 55589729) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is XURWVUOXTPITII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S2/c21-15-1-4-17(5-2-15)29(26,27)23-9-7-14(8-10-23)20(25)24-11-12-28-19-6-3-16(22)13-18(19)24/h1-6,13-14H,7-12H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 471.43 g/mol, XLogP of 4.53, 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-chlorophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 55589729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).