3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide

C21H25N3O4S — CID 42992454

IUPAC3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)CC1
InChIInChI=1S/C21H25N3O4S/c1-15-4-7-18(8-5-15)22-29(27,28)19-9-6-16(2)20(14-19)21(26)24-12-10-23(11-13-24)17(3)25/h4-9,14,22H,10-13H2,1-3H3
InChIKeyYMAKOWLCWGXWHD-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.41
Rot. Bonds4

About 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide

3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 42992454) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID42992454
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)CC1
InChIInChI=1S/C21H25N3O4S/c1-15-4-7-18(8-5-15)22-29(27,28)19-9-6-16(2)20(14-19)21(26)24-12-10-23(11-13-24)17(3)25/h4-9,14,22H,10-13H2,1-3H3
InChIKeyYMAKOWLCWGXWHD-UHFFFAOYSA-N
XLogP2.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 43009938
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 55645981
tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate
CID 55736685
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
N,2-dimethyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 51163000
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
3-(4-cyclopentylpiperazine-1-carbonyl)-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 55583889
N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 53258539
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 42992454) is 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide is CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)CC1.
What is the InChIKey of 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is YMAKOWLCWGXWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-4-7-18(8-5-15)22-29(27,28)19-9-6-16(2)20(14-19)21(26)24-12-10-23(11-13-24)17(3)25/h4-9,14,22H,10-13H2,1-3H3.
What are the key properties of 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 42992454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).