3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide

C21H27ClN4O5S — CID 46455832

IUPAC3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC
InChIInChI=1S/C21H27ClN4O5S/c1-3-31-20-17(22)14-16(15-18(20)30-2)21(27)24-8-13-32(28,29)26-11-9-25(10-12-26)19-6-4-5-7-23-19/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,27)
InChIKeySWDGUKMRZXLVKP-UHFFFAOYSA-N
MW482.99 g/mol
LogP2.02
Rot. Bonds9

About 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide

3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide (PubChem CID 46455832) has the molecular formula C21H27ClN4O5S and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
PubChem CID46455832
Molecular FormulaC21H27ClN4O5S
Molecular Weight482.99 g/mol
Exact Mass482.14
IUPAC Name3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC
InChIInChI=1S/C21H27ClN4O5S/c1-3-31-20-17(22)14-16(15-18(20)30-2)21(27)24-8-13-32(28,29)26-11-9-25(10-12-26)19-6-4-5-7-23-19/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,27)
InChIKeySWDGUKMRZXLVKP-UHFFFAOYSA-N
XLogP2.02
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetamido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 47031694
4-methoxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42438917
2-(2-ethoxyphenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55838125
3-propoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 55777397
2-(2-chlorophenyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 25285260
2,3-dimethoxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42438465
2-(3,4-dichlorophenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 46456245
N-[2-(4-ethylpiperazin-1-yl)sulfonylethyl]-3,4,5-trimethoxybenzamide
CID 16881351
4-fluoro-N-[2-oxo-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethylamino]ethyl]benzamide
CID 46455798
2,4-dichloro-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439032
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]furan-2-carboxamide
CID 55692437
3-chloro-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-5-methoxy-4-(2-methylpropoxy)benzamide
CID 55662638

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide (CID 46455832) is 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide is CCOc1c(Cl)cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC.
What is the InChIKey of 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide?
The InChIKey is SWDGUKMRZXLVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5S/c1-3-31-20-17(22)14-16(15-18(20)30-2)21(27)24-8-13-32(28,29)26-11-9-25(10-12-26)19-6-4-5-7-23-19/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,27).
What are the key properties of 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide?
3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide has a molecular weight of 482.99 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-5-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide is sourced from PubChem (CID 46455832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).