3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid

C20H30N2O4S — CID 67844676

IUPAC3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NS(=O)(=O)c2ccc(C3CCNCC3)cc2)CC1
InChIInChI=1S/C20H30N2O4S/c23-20(24)10-3-15-1-6-18(7-2-15)22-27(25,26)19-8-4-16(5-9-19)17-11-13-21-14-12-17/h4-5,8-9,15,17-18,21-22H,1-3,6-7,10-14H2,(H,23,24)
InChIKeyFWARDGFEVSXRTL-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.86
Rot. Bonds7

About 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid

3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid (PubChem CID 67844676) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid
PubChem CID67844676
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NS(=O)(=O)c2ccc(C3CCNCC3)cc2)CC1
InChIInChI=1S/C20H30N2O4S/c23-20(24)10-3-15-1-6-18(7-2-15)22-27(25,26)19-8-4-16(5-9-19)17-11-13-21-14-12-17/h4-5,8-9,15,17-18,21-22H,1-3,6-7,10-14H2,(H,23,24)
InChIKeyFWARDGFEVSXRTL-UHFFFAOYSA-N
XLogP2.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960370
3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid
CID 67844587
3-[4-[methyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid
CID 67844695
2-[4-(piperidin-4-ylsulfamoyl)phenoxy]acetic acid
CID 61403339
3-[4-[methyl-(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid;hydrochloride
CID 67844628
3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76899841
4-cyclohexyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119966752
N-piperidin-4-yl-4-(2,2,2-trifluoroethyl)benzenesulfonamide;hydrochloride
CID 120706275
3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride
CID 67844764
1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
CID 120998885
propan-2-yl 3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoate
CID 67844937
4-cyclohexyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 120716650

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid (CID 67844676) is 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid is O=C(O)CCC1CCC(NS(=O)(=O)c2ccc(C3CCNCC3)cc2)CC1.
What is the InChIKey of 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid?
The InChIKey is FWARDGFEVSXRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c23-20(24)10-3-15-1-6-18(7-2-15)22-27(25,26)19-8-4-16(5-9-19)17-11-13-21-14-12-17/h4-5,8-9,15,17-18,21-22H,1-3,6-7,10-14H2,(H,23,24).
What are the key properties of 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid?
3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid has a molecular weight of 394.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid is sourced from PubChem (CID 67844676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).