6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid

C21H29NO5S — CID 57151792

IUPAC6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid
SMILESCOc1cccc(CCS(=O)(=O)NC2=CC(C=CCCCC(=O)O)CCC2)c1
InChIInChI=1S/C21H29NO5S/c1-27-20-11-6-9-18(16-20)13-14-28(25,26)22-19-10-5-8-17(15-19)7-3-2-4-12-21(23)24/h3,6-7,9,11,15-17,22H,2,4-5,8,10,12-14H2,1H3,(H,23,24)
InChIKeyDTWIGAUNHIDKCK-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.65
Rot. Bonds11

About 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid

6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid (PubChem CID 57151792) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid
PubChem CID57151792
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid
SMILESCOc1cccc(CCS(=O)(=O)NC2=CC(C=CCCCC(=O)O)CCC2)c1
InChIInChI=1S/C21H29NO5S/c1-27-20-11-6-9-18(16-20)13-14-28(25,26)22-19-10-5-8-17(15-19)7-3-2-4-12-21(23)24/h3,6-7,9,11,15-17,22H,2,4-5,8,10,12-14H2,1H3,(H,23,24)
InChIKeyDTWIGAUNHIDKCK-UHFFFAOYSA-N
XLogP3.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid?
The IUPAC name of 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid (CID 57151792) is 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid.
What is the SMILES notation for 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid?
The canonical SMILES for 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid is COc1cccc(CCS(=O)(=O)NC2=CC(C=CCCCC(=O)O)CCC2)c1.
What is the InChIKey of 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid?
The InChIKey is DTWIGAUNHIDKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-27-20-11-6-9-18(16-20)13-14-28(25,26)22-19-10-5-8-17(15-19)7-3-2-4-12-21(23)24/h3,6-7,9,11,15-17,22H,2,4-5,8,10,12-14H2,1H3,(H,23,24).
What are the key properties of 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid?
6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid has a molecular weight of 407.53 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid is sourced from PubChem (CID 57151792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).