(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone

C16H20Cl2N2O3S — CID 91819175

IUPAC(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C16H20Cl2N2O3S/c17-14-3-1-2-13(15(14)18)16(21)20-8-6-19(7-9-20)12-4-10-24(22,23)11-5-12/h1-3,12H,4-11H2
InChIKeyDSBTUGIEDVOFBR-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.33
Rot. Bonds2

About (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone

(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone (PubChem CID 91819175) has the molecular formula C16H20Cl2N2O3S and a molecular weight of 391.32 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
PubChem CID91819175
Molecular FormulaC16H20Cl2N2O3S
Molecular Weight391.32 g/mol
Exact Mass390.06
IUPAC Name(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C16H20Cl2N2O3S/c17-14-3-1-2-13(15(14)18)16(21)20-8-6-19(7-9-20)12-4-10-24(22,23)11-5-12/h1-3,12H,4-11H2
InChIKeyDSBTUGIEDVOFBR-UHFFFAOYSA-N
XLogP2.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819170
(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 115931036
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119287866
2-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974959
1-(2,3-dichlorobenzoyl)piperidine-4-carbonitrile
CID 49064699
(2,3-dichlorophenyl)-morpholin-4-ylmethanone
CID 1247473
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119287862
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
(2,3-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 86996550
(5-bromo-2-chlorophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 54912287

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone (CID 91819175) is (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1Cl)N1CCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone?
The InChIKey is DSBTUGIEDVOFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3S/c17-14-3-1-2-13(15(14)18)16(21)20-8-6-19(7-9-20)12-4-10-24(22,23)11-5-12/h1-3,12H,4-11H2.
What are the key properties of (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone?
(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone has a molecular weight of 391.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 91819175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).