N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

C23H29N3O4S — CID 42706723

IUPACN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C23H29N3O4S/c1-17(2)21(24-31(29,30)20-12-8-5-9-13-20)23(28)25-14-15-26(18(3)16-25)22(27)19-10-6-4-7-11-19/h4-13,17-18,21,24H,14-16H2,1-3H3
InChIKeyNBTGAJRNCJPGGD-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.36
Rot. Bonds6

About N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 42706723) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID42706723
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C23H29N3O4S/c1-17(2)21(24-31(29,30)20-12-8-5-9-13-20)23(28)25-14-15-26(18(3)16-25)22(27)19-10-6-4-7-11-19/h4-13,17-18,21,24H,14-16H2,1-3H3
InChIKeyNBTGAJRNCJPGGD-UHFFFAOYSA-N
XLogP2.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 42706708
N-ethyl-2-methyl-4-[3-methyl-2-(naphthalen-2-ylsulfonylamino)butanoyl]piperazine-1-carboxamide
CID 42708187
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 42706717
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 42706653
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide
CID 42706655
4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 38047743
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 17457450
2-methyl-N-[3-methyl-1-[3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]propanamide
CID 42708165

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (CID 42706723) is N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1.
What is the InChIKey of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is NBTGAJRNCJPGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17(2)21(24-31(29,30)20-12-8-5-9-13-20)23(28)25-14-15-26(18(3)16-25)22(27)19-10-6-4-7-11-19/h4-13,17-18,21,24H,14-16H2,1-3H3.
What are the key properties of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 443.57 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 42706723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).