N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide

C19H28F3NO5S — CID 57112800

IUPACN-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)C1O
InChIInChI=1S/C19H28F3NO5S/c1-4-5-11-29(25,26)23-16-14-12-13(27-10-6-9-19(20,21)22)7-8-15(14)28-18(2,3)17(16)24/h7-8,12,16-17,23-24H,4-6,9-11H2,1-3H3
InChIKeyNLMGTIVIFLAHJA-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.70
Rot. Bonds9

About N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide

N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide (PubChem CID 57112800) has the molecular formula C19H28F3NO5S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide
PubChem CID57112800
Molecular FormulaC19H28F3NO5S
Molecular Weight439.50 g/mol
Exact Mass439.16
IUPAC NameN-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)C1O
InChIInChI=1S/C19H28F3NO5S/c1-4-5-11-29(25,26)23-16-14-12-13(27-10-6-9-19(20,21)22)7-8-15(14)28-18(2,3)17(16)24/h7-8,12,16-17,23-24H,4-6,9-11H2,1-3H3
InChIKeyNLMGTIVIFLAHJA-UHFFFAOYSA-N
XLogP3.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.70
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 N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide?
The IUPAC name of N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide (CID 57112800) is N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide?
The canonical SMILES for N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide is CCCCS(=O)(=O)NC1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)C1O.
What is the InChIKey of N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide?
The InChIKey is NLMGTIVIFLAHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO5S/c1-4-5-11-29(25,26)23-16-14-12-13(27-10-6-9-19(20,21)22)7-8-15(14)28-18(2,3)17(16)24/h7-8,12,16-17,23-24H,4-6,9-11H2,1-3H3.
What are the key properties of N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide?
N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide has a molecular weight of 439.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide is sourced from PubChem (CID 57112800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).