3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

C21H33N3O4S — CID 20931170

IUPAC3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCCS(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCC(CCN2CCCCC2)CC1
InChIInChI=1S/C21H33N3O4S/c1-2-29(27,28)22-19-16-18(21(25)26)6-7-20(19)24-14-9-17(10-15-24)8-13-23-11-4-3-5-12-23/h6-7,16-17,22H,2-5,8-15H2,1H3,(H,25,26)
InChIKeyJYUXBXYCSKOAHI-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.24
Rot. Bonds8

About 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (PubChem CID 20931170) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
PubChem CID20931170
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCCS(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCC(CCN2CCCCC2)CC1
InChIInChI=1S/C21H33N3O4S/c1-2-29(27,28)22-19-16-18(21(25)26)6-7-20(19)24-14-9-17(10-15-24)8-13-23-11-4-3-5-12-23/h6-7,16-17,22H,2-5,8-15H2,1H3,(H,25,26)
InChIKeyJYUXBXYCSKOAHI-UHFFFAOYSA-N
XLogP3.24
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (CID 20931170) is 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is CCS(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCC(CCN2CCCCC2)CC1.
What is the InChIKey of 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The InChIKey is JYUXBXYCSKOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-2-29(27,28)22-19-16-18(21(25)26)6-7-20(19)24-14-9-17(10-15-24)8-13-23-11-4-3-5-12-23/h6-7,16-17,22H,2-5,8-15H2,1H3,(H,25,26).
What are the key properties of 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid has a molecular weight of 423.58 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 20931170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).