3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C21H27N3O3S — CID 55359512

IUPAC3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-3-9-20(10-4-17)28(26,27)16-11-21(25)22-18-5-7-19(8-6-18)24-14-12-23(2)13-15-24/h3-10H,11-16H2,1-2H3,(H,22,25)
InChIKeyBWACTHDXILYCBX-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.55
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 55359512) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID55359512
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-3-9-20(10-4-17)28(26,27)16-11-21(25)22-18-5-7-19(8-6-18)24-14-12-23(2)13-15-24/h3-10H,11-16H2,1-2H3,(H,22,25)
InChIKeyBWACTHDXILYCBX-UHFFFAOYSA-N
XLogP2.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
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

N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 134017400
3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
CID 110615443
3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 78792146
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279235
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 22692234
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 78792145
4-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]butanamide
CID 47046843
3-(2,4-dimethylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109035216

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 55359512) is 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is BWACTHDXILYCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-3-9-20(10-4-17)28(26,27)16-11-21(25)22-18-5-7-19(8-6-18)24-14-12-23(2)13-15-24/h3-10H,11-16H2,1-2H3,(H,22,25).
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 401.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 55359512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).