N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C24H31N3O5S — CID 55863794

IUPACN-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3O)CC2)C(C)C)cc1
InChIInChI=1S/C24H31N3O5S/c1-16(2)22(25-23(29)19-8-5-17(3)6-9-19)24(30)26-11-13-27(14-12-26)33(31,32)21-15-18(4)7-10-20(21)28/h5-10,15-16,22,28H,11-14H2,1-4H3,(H,25,29)
InChIKeyDSRJBXKKIVRLNP-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.30
Rot. Bonds6

About N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55863794) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55863794
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3O)CC2)C(C)C)cc1
InChIInChI=1S/C24H31N3O5S/c1-16(2)22(25-23(29)19-8-5-17(3)6-9-19)24(30)26-11-13-27(14-12-26)33(31,32)21-15-18(4)7-10-20(21)28/h5-10,15-16,22,28H,11-14H2,1-4H3,(H,25,29)
InChIKeyDSRJBXKKIVRLNP-UHFFFAOYSA-N
XLogP2.30
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7979878
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 55437877
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55862141
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
4-fluoro-N-[3-methyl-1-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 16623116
N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 29264972
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 4883770
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55863290

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55863794) is N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3O)CC2)C(C)C)cc1.
What is the InChIKey of N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is DSRJBXKKIVRLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-16(2)22(25-23(29)19-8-5-17(3)6-9-19)24(30)26-11-13-27(14-12-26)33(31,32)21-15-18(4)7-10-20(21)28/h5-10,15-16,22,28H,11-14H2,1-4H3,(H,25,29).
What are the key properties of N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 473.60 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55863794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).