4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide

C22H30N4O3S — CID 174740795

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide
SMILESCCN1CCN(Cc2ccc(C(N)=O)c(-c3ccc(C)c(NS(C)(=O)=O)c3)c2)CC1
InChIInChI=1S/C22H30N4O3S/c1-4-25-9-11-26(12-10-25)15-17-6-8-19(22(23)27)20(13-17)18-7-5-16(2)21(14-18)24-30(3,28)29/h5-8,13-14,24H,4,9-12,15H2,1-3H3,(H2,23,27)
InChIKeyMZHPWHMVLXDKJJ-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.27
Rot. Bonds7

About 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide (PubChem CID 174740795) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide
PubChem CID174740795
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide
SMILESCCN1CCN(Cc2ccc(C(N)=O)c(-c3ccc(C)c(NS(C)(=O)=O)c3)c2)CC1
InChIInChI=1S/C22H30N4O3S/c1-4-25-9-11-26(12-10-25)15-17-6-8-19(22(23)27)20(13-17)18-7-5-16(2)21(14-18)24-30(3,28)29/h5-8,13-14,24H,4,9-12,15H2,1-3H3,(H2,23,27)
InChIKeyMZHPWHMVLXDKJJ-UHFFFAOYSA-N
XLogP2.27
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide (CID 174740795) is 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide is CCN1CCN(Cc2ccc(C(N)=O)c(-c3ccc(C)c(NS(C)(=O)=O)c3)c2)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide?
The InChIKey is MZHPWHMVLXDKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-25-9-11-26(12-10-25)15-17-6-8-19(22(23)27)20(13-17)18-7-5-16(2)21(14-18)24-30(3,28)29/h5-8,13-14,24H,4,9-12,15H2,1-3H3,(H2,23,27).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide has a molecular weight of 430.57 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-2-[3-(methanesulfonamido)-4-methylphenyl]benzamide is sourced from PubChem (CID 174740795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).