4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide

C22H29N3O3S — CID 2954907

IUPAC4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-18(20-6-4-3-5-7-20)23-29(27,28)21-11-8-19(9-12-21)10-13-22(26)25-16-14-24(2)15-17-25/h3-9,11-12,18,23H,10,13-17H2,1-2H3
InChIKeySTVFVQKZUZALNN-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.43
Rot. Bonds7

About 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide

4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 2954907) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide
PubChem CID2954907
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-18(20-6-4-3-5-7-20)23-29(27,28)21-11-8-19(9-12-21)10-13-22(26)25-16-14-24(2)15-17-25/h3-9,11-12,18,23H,10,13-17H2,1-2H3
InChIKeySTVFVQKZUZALNN-UHFFFAOYSA-N
XLogP2.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide (CID 2954907) is 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is STVFVQKZUZALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18(20-6-4-3-5-7-20)23-29(27,28)21-11-8-19(9-12-21)10-13-22(26)25-16-14-24(2)15-17-25/h3-9,11-12,18,23H,10,13-17H2,1-2H3.
What are the key properties of 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide?
4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 2954907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).