3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide

C23H31N3O3S — CID 9152569

IUPAC3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)N2CCN(c3ccccc3C)CC2)cc1C
InChIInChI=1S/C23H31N3O3S/c1-18-10-11-21(17-20(18)3)30(28,29)24-12-6-9-23(27)26-15-13-25(14-16-26)22-8-5-4-7-19(22)2/h4-5,7-8,10-11,17,24H,6,9,12-16H2,1-3H3
InChIKeyJTOIQQAENBMXSE-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.02
Rot. Bonds7

About 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide

3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide (PubChem CID 9152569) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide
PubChem CID9152569
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)N2CCN(c3ccccc3C)CC2)cc1C
InChIInChI=1S/C23H31N3O3S/c1-18-10-11-21(17-20(18)3)30(28,29)24-12-6-9-23(27)26-15-13-25(14-16-26)22-8-5-4-7-19(22)2/h4-5,7-8,10-11,17,24H,6,9,12-16H2,1-3H3
InChIKeyJTOIQQAENBMXSE-UHFFFAOYSA-N
XLogP3.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 3466822
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]naphthalene-2-sulfonamide
CID 9151786
ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 24981712
3,4-dimethyl-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 24980433
N-[3-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 49071768
3-(ethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62834057
N-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 56512576
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
N-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 26693455
4-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboxamide
CID 18129548
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide (CID 9152569) is 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCN(c3ccccc3C)CC2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide?
The InChIKey is JTOIQQAENBMXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18-10-11-21(17-20(18)3)30(28,29)24-12-6-9-23(27)26-15-13-25(14-16-26)22-8-5-4-7-19(22)2/h4-5,7-8,10-11,17,24H,6,9,12-16H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide?
3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide is sourced from PubChem (CID 9152569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).