1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one

C23H28Cl2N2O3S — CID 143573680

IUPAC1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one
SMILESCc1c(Cl)cc(-c2ccc(S(C)(=O)=O)cc2)cc1Cl.O=C1CCCN1N1CCCCC1
InChIInChI=1S/C14H12Cl2O2S.C9H16N2O/c1-9-13(15)7-11(8-14(9)16)10-3-5-12(6-4-10)19(2,17)18;12-9-5-4-8-11(9)10-6-2-1-3-7-10/h3-8H,1-2H3;1-8H2
InChIKeyMSAMPMPRAWGUSP-UHFFFAOYSA-N
MW483.46 g/mol
LogP5.38
Rot. Bonds3

About 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one

1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one (PubChem CID 143573680) has the molecular formula C23H28Cl2N2O3S and a molecular weight of 483.46 g/mol. Its IUPAC name is 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one
PubChem CID143573680
Molecular FormulaC23H28Cl2N2O3S
Molecular Weight483.46 g/mol
Exact Mass482.12
IUPAC Name1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one
SMILESCc1c(Cl)cc(-c2ccc(S(C)(=O)=O)cc2)cc1Cl.O=C1CCCN1N1CCCCC1
InChIInChI=1S/C14H12Cl2O2S.C9H16N2O/c1-9-13(15)7-11(8-14(9)16)10-3-5-12(6-4-10)19(2,17)18;12-9-5-4-8-11(9)10-6-2-1-3-7-10/h3-8H,1-2H3;1-8H2
InChIKeyMSAMPMPRAWGUSP-UHFFFAOYSA-N
XLogP5.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917259
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370458
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
2-chloro-4-(4-piperidin-1-ylsulfonylphenyl)phenol
CID 53221589
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229074
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one
CID 66905071
3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133165605
N-(4-methylsulfonylphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8823223
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one?
The IUPAC name of 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one (CID 143573680) is 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one.
What is the SMILES notation for 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one?
The canonical SMILES for 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one is Cc1c(Cl)cc(-c2ccc(S(C)(=O)=O)cc2)cc1Cl.O=C1CCCN1N1CCCCC1.
What is the InChIKey of 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one?
The InChIKey is MSAMPMPRAWGUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O2S.C9H16N2O/c1-9-13(15)7-11(8-14(9)16)10-3-5-12(6-4-10)19(2,17)18;12-9-5-4-8-11(9)10-6-2-1-3-7-10/h3-8H,1-2H3;1-8H2.
What are the key properties of 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one?
1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one has a molecular weight of 483.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one is sourced from PubChem (CID 143573680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).