2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone

C24H29ClN2O4S — CID 89363752

IUPAC2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC=C(O)Cc1cc(C)cc(S(=O)(=O)N2[C@H](C)CN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2C)c1
InChIInChI=1S/C24H29ClN2O4S/c1-16-9-21(11-19(4)28)12-23(10-16)32(30,31)27-17(2)14-26(15-18(27)3)24(29)13-20-5-7-22(25)8-6-20/h5-10,12,17-18,28H,4,11,13-15H2,1-3H3/t17-,18+
InChIKeySFRGACCEDSCNSK-HDICACEKSA-N
MW477.03 g/mol
LogP4.12
Rot. Bonds6

About 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 89363752) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID89363752
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Name2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC=C(O)Cc1cc(C)cc(S(=O)(=O)N2[C@H](C)CN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2C)c1
InChIInChI=1S/C24H29ClN2O4S/c1-16-9-21(11-19(4)28)12-23(10-16)32(30,31)27-17(2)14-26(15-18(27)3)24(29)13-20-5-7-22(25)8-6-20/h5-10,12,17-18,28H,4,11,13-15H2,1-3H3/t17-,18+
InChIKeySFRGACCEDSCNSK-HDICACEKSA-N
XLogP4.12
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 70999430
2-(4-methylphenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662365
2-[3-[4-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 70999355
2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid
CID 71198269
2-(4-chlorophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone
CID 90593744
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110393885
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 11682958
2-(4-chlorophenyl)-1-[4-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 110736048

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone (CID 89363752) is 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone is C=C(O)Cc1cc(C)cc(S(=O)(=O)N2[C@H](C)CN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2C)c1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is SFRGACCEDSCNSK-HDICACEKSA-N. The full InChI is InChI=1S/C24H29ClN2O4S/c1-16-9-21(11-19(4)28)12-23(10-16)32(30,31)27-17(2)14-26(15-18(27)3)24(29)13-20-5-7-22(25)8-6-20/h5-10,12,17-18,28H,4,11,13-15H2,1-3H3/t17-,18+.
What are the key properties of 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 477.03 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 89363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).