3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C22H30N4O3S — CID 134017400

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H30N4O3S/c1-17-4-5-18(2)21(16-17)30(28,29)23-11-10-22(27)24-19-6-8-20(9-7-19)26-14-12-25(3)13-15-26/h4-9,16,23H,10-15H2,1-3H3,(H,24,27)
InChIKeyAYBIIXNPYRKUSC-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.36
Rot. Bonds7

About 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 134017400) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID134017400
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H30N4O3S/c1-17-4-5-18(2)21(16-17)30(28,29)23-11-10-22(27)24-19-6-8-20(9-7-19)26-14-12-25(3)13-15-26/h4-9,16,23H,10-15H2,1-3H3,(H,24,27)
InChIKeyAYBIIXNPYRKUSC-UHFFFAOYSA-N
XLogP2.36
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 78792146
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 78792145
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56557708
3-(2,4-dimethylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109035216
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 8893350
N-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109035128
N-(4-bromo-3-methylphenyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 24639564
3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251
3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 55359512
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 86868590
N-(3-chloro-4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109008673
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 51162258

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 134017400) is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is AYBIIXNPYRKUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-17-4-5-18(2)21(16-17)30(28,29)23-11-10-22(27)24-19-6-8-20(9-7-19)26-14-12-25(3)13-15-26/h4-9,16,23H,10-15H2,1-3H3,(H,24,27).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 430.57 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 134017400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).