3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide

C23H31N3O3S — CID 24687653

IUPAC3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCC(C)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C23H31N3O3S/c1-18(2)20-9-7-19(8-10-20)11-12-24-23(27)21-5-4-6-22(17-21)30(28,29)26-15-13-25(3)14-16-26/h4-10,17-18H,11-16H2,1-3H3,(H,24,27)
InChIKeyYJRZJSYMEGMJLV-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.72
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide

3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide (PubChem CID 24687653) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
PubChem CID24687653
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCC(C)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C23H31N3O3S/c1-18(2)20-9-7-19(8-10-20)11-12-24-23(27)21-5-4-6-22(17-21)30(28,29)26-15-13-25(3)14-16-26/h4-10,17-18H,11-16H2,1-3H3,(H,24,27)
InChIKeyYJRZJSYMEGMJLV-UHFFFAOYSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide (CID 24687653) is 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide is CC(C)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The InChIKey is YJRZJSYMEGMJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18(2)20-9-7-19(8-10-20)11-12-24-23(27)21-5-4-6-22(17-21)30(28,29)26-15-13-25(3)14-16-26/h4-10,17-18H,11-16H2,1-3H3,(H,24,27).
What are the key properties of 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide has a molecular weight of 429.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 24687653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).