5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid

C19H29NO6S — CID 21264515

IUPAC5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
SMILESCCCS(=O)(=O)NC1CC(C)(C)Oc2ccc(OCCCCC(=O)O)cc21
InChIInChI=1S/C19H29NO6S/c1-4-11-27(23,24)20-16-13-19(2,3)26-17-9-8-14(12-15(16)17)25-10-6-5-7-18(21)22/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3,(H,21,22)
InChIKeyKXONVAMTXBJBLG-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.25
Rot. Bonds10

About 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid

5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid (PubChem CID 21264515) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
PubChem CID21264515
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
SMILESCCCS(=O)(=O)NC1CC(C)(C)Oc2ccc(OCCCCC(=O)O)cc21
InChIInChI=1S/C19H29NO6S/c1-4-11-27(23,24)20-16-13-19(2,3)26-17-9-8-14(12-15(16)17)25-10-6-5-7-18(21)22/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3,(H,21,22)
InChIKeyKXONVAMTXBJBLG-UHFFFAOYSA-N
XLogP3.25
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The IUPAC name of 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid (CID 21264515) is 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid.
What is the SMILES notation for 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The canonical SMILES for 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid is CCCS(=O)(=O)NC1CC(C)(C)Oc2ccc(OCCCCC(=O)O)cc21.
What is the InChIKey of 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The InChIKey is KXONVAMTXBJBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-4-11-27(23,24)20-16-13-19(2,3)26-17-9-8-14(12-15(16)17)25-10-6-5-7-18(21)22/h8-9,12,16,20H,4-7,10-11,13H2,1-3H3,(H,21,22).
What are the key properties of 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid has a molecular weight of 399.51 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid is sourced from PubChem (CID 21264515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).