6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid

C20H28ClNO4S — CID 56981764

IUPAC6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid
SMILESO=C(O)CCC=CCC1(CCNS(=O)(=O)c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C20H28ClNO4S/c21-17-8-10-18(11-9-17)27(25,26)22-16-15-20(13-5-2-6-14-20)12-4-1-3-7-19(23)24/h1,4,8-11,22H,2-3,5-7,12-16H2,(H,23,24)
InChIKeyRYVUSCCRBKTXEL-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.77
Rot. Bonds10

About 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid

6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid (PubChem CID 56981764) has the molecular formula C20H28ClNO4S and a molecular weight of 413.97 g/mol. Its IUPAC name is 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid
PubChem CID56981764
Molecular FormulaC20H28ClNO4S
Molecular Weight413.97 g/mol
Exact Mass413.14
IUPAC Name6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid
SMILESO=C(O)CCC=CCC1(CCNS(=O)(=O)c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C20H28ClNO4S/c21-17-8-10-18(11-9-17)27(25,26)22-16-15-20(13-5-2-6-14-20)12-4-1-3-7-19(23)24/h1,4,8-11,22H,2-3,5-7,12-16H2,(H,23,24)
InChIKeyRYVUSCCRBKTXEL-UHFFFAOYSA-N
XLogP4.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid?
The IUPAC name of 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid (CID 56981764) is 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid.
What is the SMILES notation for 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid?
The canonical SMILES for 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid is O=C(O)CCC=CCC1(CCNS(=O)(=O)c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid?
The InChIKey is RYVUSCCRBKTXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4S/c21-17-8-10-18(11-9-17)27(25,26)22-16-15-20(13-5-2-6-14-20)12-4-1-3-7-19(23)24/h1,4,8-11,22H,2-3,5-7,12-16H2,(H,23,24).
What are the key properties of 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid?
6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid has a molecular weight of 413.97 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid is sourced from PubChem (CID 56981764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).