2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid

C23H38N4O4S — CID 70189907

IUPAC2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
SMILESCCCCS(=O)(=O)NC(C(=O)O)C1CCC(CCN2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C23H38N4O4S/c1-2-3-18-32(30,31)25-22(23(28)29)20-6-4-19(5-7-20)10-13-26-14-16-27(17-15-26)21-8-11-24-12-9-21/h8-9,11-12,19-20,22,25H,2-7,10,13-18H2,1H3,(H,28,29)
InChIKeyYDCXREMJVFGYNY-UHFFFAOYSA-N
MW466.65 g/mol
LogP2.57
Rot. Bonds11

About 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid

2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid (PubChem CID 70189907) has the molecular formula C23H38N4O4S and a molecular weight of 466.65 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
PubChem CID70189907
Molecular FormulaC23H38N4O4S
Molecular Weight466.65 g/mol
Exact Mass466.26
IUPAC Name2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
SMILESCCCCS(=O)(=O)NC(C(=O)O)C1CCC(CCN2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C23H38N4O4S/c1-2-3-18-32(30,31)25-22(23(28)29)20-6-4-19(5-7-20)10-13-26-14-16-27(17-15-26)21-8-11-24-12-9-21/h8-9,11-12,19-20,22,25H,2-7,10,13-18H2,1H3,(H,28,29)
InChIKeyYDCXREMJVFGYNY-UHFFFAOYSA-N
XLogP2.57
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid (CID 70189907) is 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid is CCCCS(=O)(=O)NC(C(=O)O)C1CCC(CCN2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid?
The InChIKey is YDCXREMJVFGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4S/c1-2-3-18-32(30,31)25-22(23(28)29)20-6-4-19(5-7-20)10-13-26-14-16-27(17-15-26)21-8-11-24-12-9-21/h8-9,11-12,19-20,22,25H,2-7,10,13-18H2,1H3,(H,28,29).
What are the key properties of 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid?
2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid has a molecular weight of 466.65 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 70189907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).