4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one

C13H17ClN2O3S — CID 110873370

IUPAC4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3S/c1-9(2)12-13(17)15-7-8-16(12)20(18,19)11-5-3-10(14)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,15,17)
InChIKeyNROLSAYZJBMFSV-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.49
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one

4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one (PubChem CID 110873370) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
PubChem CID110873370
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3S/c1-9(2)12-13(17)15-7-8-16(12)20(18,19)11-5-3-10(14)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,15,17)
InChIKeyNROLSAYZJBMFSV-UHFFFAOYSA-N
XLogP1.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 56541664
4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 56574805
(3S)-4-(2-methylpyrazol-3-yl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 164634207
(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one
CID 86604871
3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17079717
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 143068313
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
3-(2-chlorophenyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazin-2-one
CID 110657437
6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
CID 167808652
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 42653788
4-(4-ethylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)piperazin-2-one
CID 110420326
3-(2-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 110657427

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one (CID 110873370) is 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one is CC(C)C1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The InChIKey is NROLSAYZJBMFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9(2)12-13(17)15-7-8-16(12)20(18,19)11-5-3-10(14)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,15,17).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one has a molecular weight of 316.81 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 110873370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).