(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C24H34ClNO4S2 — CID 54582566

IUPAC(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C24H34ClNO4S2/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-31-17-23(24(27)28)26-32(29,30)22-13-11-21(25)12-14-22/h7,9,11-15,23,26H,5-6,8,10,16-17H2,1-4H3,(H,27,28)/b19-9+,20-15+/t23-/m0/s1
InChIKeyPXXLYAMFQNUILB-ZRMCUCBQSA-N
MW500.13 g/mol
LogP6.22
Rot. Bonds14

About (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 54582566) has the molecular formula C24H34ClNO4S2 and a molecular weight of 500.13 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID54582566
Molecular FormulaC24H34ClNO4S2
Molecular Weight500.13 g/mol
Exact Mass499.16
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C24H34ClNO4S2/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-31-17-23(24(27)28)26-32(29,30)22-13-11-21(25)12-14-22/h7,9,11-15,23,26H,5-6,8,10,16-17H2,1-4H3,(H,27,28)/b19-9+,20-15+/t23-/m0/s1
InChIKeyPXXLYAMFQNUILB-ZRMCUCBQSA-N
XLogP6.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.13
LogP ≤ 56.22
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 (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 54582566) is (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is PXXLYAMFQNUILB-ZRMCUCBQSA-N. The full InChI is InChI=1S/C24H34ClNO4S2/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-31-17-23(24(27)28)26-32(29,30)22-13-11-21(25)12-14-22/h7,9,11-15,23,26H,5-6,8,10,16-17H2,1-4H3,(H,27,28)/b19-9+,20-15+/t23-/m0/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 500.13 g/mol, XLogP of 6.22, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 54582566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).