3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide

C22H28ClN3O5S — CID 3238060

IUPAC3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C22H28ClN3O5S/c1-3-31-19-7-5-18(6-8-19)24-22(27)10-11-25-12-14-26(15-13-25)32(28,29)21-16-17(23)4-9-20(21)30-2/h4-9,16H,3,10-15H2,1-2H3,(H,24,27)
InChIKeyHLRXOUDCGNXAIK-UHFFFAOYSA-N
MW482.00 g/mol
LogP3.08
Rot. Bonds9

About 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide

3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 3238060) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide
PubChem CID3238060
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC Name3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C22H28ClN3O5S/c1-3-31-19-7-5-18(6-8-19)24-22(27)10-11-25-12-14-26(15-13-25)32(28,29)21-16-17(23)4-9-20(21)30-2/h4-9,16H,3,10-15H2,1-2H3,(H,24,27)
InChIKeyHLRXOUDCGNXAIK-UHFFFAOYSA-N
XLogP3.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide (CID 3238060) is 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1.
What is the InChIKey of 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is HLRXOUDCGNXAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-3-31-19-7-5-18(6-8-19)24-22(27)10-11-25-12-14-26(15-13-25)32(28,29)21-16-17(23)4-9-20(21)30-2/h4-9,16H,3,10-15H2,1-2H3,(H,24,27).
What are the key properties of 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide?
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 482.00 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 3238060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).