4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile

C12H10ClN3O4S — CID 66061801

IUPAC4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H10ClN3O4S/c1-7-12(18)15-11(17)6-16(7)21(19,20)10-4-9(13)3-2-8(10)5-14/h2-4,7H,6H2,1H3,(H,15,17,18)
InChIKeyBCRXPARMCSHYGS-UHFFFAOYSA-N
MW327.75 g/mol
LogP0.25
Rot. Bonds2

About 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile

4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 66061801) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile
PubChem CID66061801
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Name4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H10ClN3O4S/c1-7-12(18)15-11(17)6-16(7)21(19,20)10-4-9(13)3-2-8(10)5-14/h2-4,7H,6H2,1H3,(H,15,17,18)
InChIKeyBCRXPARMCSHYGS-UHFFFAOYSA-N
XLogP0.25
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66063341
4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 103051721
2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66062183
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371022
4-(2-amino-4-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66061497
4-[(2-chloro-4-pyridinyl)sulfonyl]-3-methylpiperazine-2,6-dione
CID 66063132
4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 115330200
4-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 106606445
4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione
CID 66062559
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 114960756
2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 63255129
4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 55627831

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile (CID 66061801) is 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile is CC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is BCRXPARMCSHYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c1-7-12(18)15-11(17)6-16(7)21(19,20)10-4-9(13)3-2-8(10)5-14/h2-4,7H,6H2,1H3,(H,15,17,18).
What are the key properties of 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile?
4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 327.75 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 66061801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).