(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone

C17H23ClN2O3S2 — CID 55760672

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCSc3ccc(Cl)cc32)C1
InChIInChI=1S/C17H23ClN2O3S2/c1-2-10-25(22,23)19-7-3-4-13(12-19)17(21)20-8-9-24-16-6-5-14(18)11-15(16)20/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKeyOZLPAJCVEGZQPX-UHFFFAOYSA-N
MW402.97 g/mol
LogP3.23
Rot. Bonds4

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone (PubChem CID 55760672) has the molecular formula C17H23ClN2O3S2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone
PubChem CID55760672
Molecular FormulaC17H23ClN2O3S2
Molecular Weight402.97 g/mol
Exact Mass402.08
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCSc3ccc(Cl)cc32)C1
InChIInChI=1S/C17H23ClN2O3S2/c1-2-10-25(22,23)19-7-3-4-13(12-19)17(21)20-8-9-24-16-6-5-14(18)11-15(16)20/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKeyOZLPAJCVEGZQPX-UHFFFAOYSA-N
XLogP3.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.23
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-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 55589729
2,3-dihydroindol-1-yl-[(3S)-1-propylsulfonylpiperidin-3-yl]methanone
CID 51943375
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 55589458
(3S)-N-(5-chloro-2-fluorophenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 51955455
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 46489746
N-(5-chloro-1,3-benzothiazol-2-yl)-1-propylsulfonylpiperidine-3-carboxamide
CID 86998115
cyclopropyl-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46283729
N-(3,5-dichlorophenyl)-N-methyl-1-propylsulfonylpiperidine-3-carboxamide
CID 86946476
(1-butylsulfonylpiperidin-3-yl)-(2,3-dihydroindol-1-yl)methanone
CID 6472541
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51393659
cyclopropyl-[4-(1-propylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]methanone
CID 55682841
(1-ethylsulfonylpiperidin-3-yl)-[(2E)-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methanone
CID 133203577

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone (CID 55760672) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone is CCCS(=O)(=O)N1CCCC(C(=O)N2CCSc3ccc(Cl)cc32)C1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone?
The InChIKey is OZLPAJCVEGZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3S2/c1-2-10-25(22,23)19-7-3-4-13(12-19)17(21)20-8-9-24-16-6-5-14(18)11-15(16)20/h5-6,11,13H,2-4,7-10,12H2,1H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone has a molecular weight of 402.97 g/mol, XLogP of 3.23, 4 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-propylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 55760672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).