N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide

C20H25N3O4S — CID 4939934

IUPACN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-16(27-18-6-4-3-5-7-18)20(24)21-17-8-10-19(11-9-17)28(25,26)23-14-12-22(2)13-15-23/h3-11,16H,12-15H2,1-2H3,(H,21,24)
InChIKeyXNEWNUBQEZSPPE-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.03
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide (PubChem CID 4939934) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide
PubChem CID4939934
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-16(27-18-6-4-3-5-7-18)20(24)21-17-8-10-19(11-9-17)28(25,26)23-14-12-22(2)13-15-23/h3-11,16H,12-15H2,1-2H3,(H,21,24)
InChIKeyXNEWNUBQEZSPPE-UHFFFAOYSA-N
XLogP2.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide (CID 4939934) is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide is CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide?
The InChIKey is XNEWNUBQEZSPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-16(27-18-6-4-3-5-7-18)20(24)21-17-8-10-19(11-9-17)28(25,26)23-14-12-22(2)13-15-23/h3-11,16H,12-15H2,1-2H3,(H,21,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide?
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide has a molecular weight of 403.50 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide is sourced from PubChem (CID 4939934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).