1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone

C20H31N3O3S — CID 3338703

IUPAC1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2C(C)C)cc1
InChIInChI=1S/C20H31N3O3S/c1-16(2)20-22(19(24)15-21-11-5-4-6-12-21)13-14-23(20)27(25,26)18-9-7-17(3)8-10-18/h7-10,16,20H,4-6,11-15H2,1-3H3
InChIKeyDXZRCZBWHAKMQL-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.30
Rot. Bonds5

About 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone

1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 3338703) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone
PubChem CID3338703
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2C(C)C)cc1
InChIInChI=1S/C20H31N3O3S/c1-16(2)20-22(19(24)15-21-11-5-4-6-12-21)13-14-23(20)27(25,26)18-9-7-17(3)8-10-18/h7-10,16,20H,4-6,11-15H2,1-3H3
InChIKeyDXZRCZBWHAKMQL-UHFFFAOYSA-N
XLogP2.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-4-methylbenzenesulfonamide
CID 934541
2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 4787641
4-Methyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 751041
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357145
3,3-Dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-Morpholin-4-yl-1-[2-phenyl-3-(toluene-4-sulfonyl)-imidazolidin-1-yl]-ethanone
CID 646974
1-[5-Methyl-3-(toluene-4-sulfonyl)-imidazolidin-1-yl]-propan-1-one
CID 647061
1-[2-Isopropyl-3-(toluene-4-sulfonyl)-imidazolidin-1-yl]-2-morpholin-4-yl-ethanone
CID 654303
2-{[(4-Methylphenyl)sulfonyl]amino}-1-(4-methylpiperidyl)ethan-1-one
CID 801369
N,2,4,6-tetramethyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 969832
1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone (CID 3338703) is 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2C(C)C)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone?
The InChIKey is DXZRCZBWHAKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-16(2)20-22(19(24)15-21-11-5-4-6-12-21)13-14-23(20)27(25,26)18-9-7-17(3)8-10-18/h7-10,16,20H,4-6,11-15H2,1-3H3.
What are the key properties of 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone?
1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 393.55 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 3338703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).