4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

C21H33N3O4S — CID 55437877

IUPAC4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H33N3O4S/c1-15(2)18(20(26)23-11-13-24(14-12-23)29(6,27)28)22-19(25)16-7-9-17(10-8-16)21(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,22,25)
InChIKeyOPJZGHQTTLYMHM-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.84
Rot. Bonds5

About 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 55437877) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
PubChem CID55437877
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H33N3O4S/c1-15(2)18(20(26)23-11-13-24(14-12-23)29(6,27)28)22-19(25)16-7-9-17(10-8-16)21(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,22,25)
InChIKeyOPJZGHQTTLYMHM-UHFFFAOYSA-N
XLogP1.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119563820
N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 120656553
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 42123727
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
methyl 1-[(2R)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylate
CID 97254272
N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55863794
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
4-chloro-N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24598469
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-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (CID 55437877) is 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The InChIKey is OPJZGHQTTLYMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-15(2)18(20(26)23-11-13-24(14-12-23)29(6,27)28)22-19(25)16-7-9-17(10-8-16)21(3,4)5/h7-10,15,18H,11-14H2,1-6H3,(H,22,25).
What are the key properties of 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 423.58 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55437877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).