4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide

C22H29N3O3S — CID 169371487

IUPAC4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1
InChIInChI=1S/C22H29N3O3S/c1-17(2)16-22(26)25-14-12-24(13-15-25)20-8-6-19(7-9-20)23-29(27,28)21-10-4-18(3)5-11-21/h4-11,17,23H,12-16H2,1-3H3
InChIKeyIACIBQXPXPYZDJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.49
Rot. Bonds6

About 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide

4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide (PubChem CID 169371487) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
PubChem CID169371487
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1
InChIInChI=1S/C22H29N3O3S/c1-17(2)16-22(26)25-14-12-24(13-15-25)20-8-6-19(7-9-20)23-29(27,28)21-10-4-18(3)5-11-21/h4-11,17,23H,12-16H2,1-3H3
InChIKeyIACIBQXPXPYZDJ-UHFFFAOYSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 42675571
4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 1058123
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3895993
1-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-4-carboxamide
CID 169372256
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzenesulfonamide
CID 18197748
4-fluoro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 42767223
4-[4-(phenylsulfamoyl)phenyl]piperazine-1-carboxylic acid
CID 155045949
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 6459911
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078712
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2988153

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide (CID 169371487) is 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide?
The InChIKey is IACIBQXPXPYZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-17(2)16-22(26)25-14-12-24(13-15-25)20-8-6-19(7-9-20)23-29(27,28)21-10-4-18(3)5-11-21/h4-11,17,23H,12-16H2,1-3H3.
What are the key properties of 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 169371487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).