4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

C22H30N4O3S — CID 56699116

IUPAC4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H30N4O3S/c1-4-30(28,29)25(3)20-11-7-19(8-12-20)22(27)23-17-18-5-9-21(10-6-18)26-15-13-24(2)14-16-26/h5-12H,4,13-17H2,1-3H3,(H,23,27)
InChIKeyXVZNPYROEBEPOL-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.15
Rot. Bonds7

About 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (PubChem CID 56699116) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
PubChem CID56699116
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H30N4O3S/c1-4-30(28,29)25(3)20-11-7-19(8-12-20)22(27)23-17-18-5-9-21(10-6-18)26-15-13-24(2)14-16-26/h5-12H,4,13-17H2,1-3H3,(H,23,27)
InChIKeyXVZNPYROEBEPOL-UHFFFAOYSA-N
XLogP2.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[ethylsulfonyl(methyl)amino]-N-[(4-methylphenyl)methyl]benzamide
CID 21368424
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
N-[(4-chlorophenyl)methyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 53280666
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 110405180
4-[ethylsulfonyl(methyl)amino]-N-(pyridin-4-ylmethyl)benzamide
CID 17200575
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 50944989
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160452
2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 47001626
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
2,6-dimethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 94249254
4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889266
N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 35620277

Frequently Asked Questions

What is the IUPAC name of 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (CID 56699116) is 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The InChIKey is XVZNPYROEBEPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-30(28,29)25(3)20-11-7-19(8-12-20)22(27)23-17-18-5-9-21(10-6-18)26-15-13-24(2)14-16-26/h5-12H,4,13-17H2,1-3H3,(H,23,27).
What are the key properties of 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide has a molecular weight of 430.57 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 56699116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).