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

C22H29N3O3S — CID 56557708

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1
InChIInChI=1S/C22H29N3O3S/c1-16-4-5-18(3)21(14-16)29(27,28)23-12-10-22(26)24-19-6-8-20(9-7-19)25-13-11-17(2)15-25/h4-9,14,17,23H,10-13,15H2,1-3H3,(H,24,26)
InChIKeyRZRIKTCMRMIJIW-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.46
Rot. Bonds7

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

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide (PubChem CID 56557708) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
PubChem CID56557708
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1
InChIInChI=1S/C22H29N3O3S/c1-16-4-5-18(3)21(14-16)29(27,28)23-12-10-22(26)24-19-6-8-20(9-7-19)25-13-11-17(2)15-25/h4-9,14,17,23H,10-13,15H2,1-3H3,(H,24,26)
InChIKeyRZRIKTCMRMIJIW-UHFFFAOYSA-N
XLogP3.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
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

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 134017400
3-[(3-chlorophenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56557578
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 78792146
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 8893350
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 55846962
2,5-dimethyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132655966
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 86868590
N-(2,4-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 109035126
N-(4-bromo-3-methylphenyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 24639564
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 78792145
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56557830
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide (CID 56557708) is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide?
The InChIKey is RZRIKTCMRMIJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-4-5-18(3)21(14-16)29(27,28)23-12-10-22(26)24-19-6-8-20(9-7-19)25-13-11-17(2)15-25/h4-9,14,17,23H,10-13,15H2,1-3H3,(H,24,26).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide?
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide has a molecular weight of 415.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 56557708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).