4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one

C19H18Cl2N2O3S — CID 44571038

IUPAC4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(CS(=O)c3cccc(Cl)c3)c(Cl)c2)CC1=O
InChIInChI=1S/C19H18Cl2N2O3S/c1-22-7-8-23(11-18(22)24)19(25)13-5-6-14(17(21)9-13)12-27(26)16-4-2-3-15(20)10-16/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyMGPUWOBDBGFEMR-UHFFFAOYSA-N
MW425.34 g/mol
LogP3.22
Rot. Bonds4

About 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one

4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one (PubChem CID 44571038) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one
PubChem CID44571038
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(CS(=O)c3cccc(Cl)c3)c(Cl)c2)CC1=O
InChIInChI=1S/C19H18Cl2N2O3S/c1-22-7-8-23(11-18(22)24)19(25)13-5-6-14(17(21)9-13)12-27(26)16-4-2-3-15(20)10-16/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyMGPUWOBDBGFEMR-UHFFFAOYSA-N
XLogP3.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one (CID 44571038) is 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)c2ccc(CS(=O)c3cccc(Cl)c3)c(Cl)c2)CC1=O.
What is the InChIKey of 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one?
The InChIKey is MGPUWOBDBGFEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c1-22-7-8-23(11-18(22)24)19(25)13-5-6-14(17(21)9-13)12-27(26)16-4-2-3-15(20)10-16/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one?
4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one has a molecular weight of 425.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 44571038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).