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

C19H18Cl2N2O4S — CID 44571039

IUPAC4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc(Cl)c3)c(Cl)c2)CC1=O
InChIInChI=1S/C19H18Cl2N2O4S/c1-22-7-8-23(11-18(22)24)19(25)13-5-6-14(17(21)9-13)12-28(26,27)16-4-2-3-15(20)10-16/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyKBJKWKAQZMALRM-UHFFFAOYSA-N
MW441.34 g/mol
LogP2.88
Rot. Bonds4

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

4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one (PubChem CID 44571039) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one
PubChem CID44571039
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Name4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc(Cl)c3)c(Cl)c2)CC1=O
InChIInChI=1S/C19H18Cl2N2O4S/c1-22-7-8-23(11-18(22)24)19(25)13-5-6-14(17(21)9-13)12-28(26,27)16-4-2-3-15(20)10-16/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyKBJKWKAQZMALRM-UHFFFAOYSA-N
XLogP2.88
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 1151718
CID 1151718
CID 984493
CID 984493
CID 2200941
CID 2200941
CID 44185916
CID 44185916
CID 89879882
CID 89879882
CID 117920480
CID 117920480
CID 44571038
CID 44571038
CID 89879920
CID 89879920
CID 89880052
CID 89880052
CID 89880063
CID 89880063
CID 117920203
CID 117920203
CID 117920300
CID 117920300

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one (CID 44571039) is 4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc(Cl)c3)c(Cl)c2)CC1=O.
What is the InChIKey of 4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one?
The InChIKey is KBJKWKAQZMALRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-22-7-8-23(11-18(22)24)19(25)13-5-6-14(17(21)9-13)12-28(26,27)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)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one?
4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one has a molecular weight of 441.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 44571039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).