N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide

C21H30F4N2O3S — CID 21257127

IUPACN-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(CCCC(F)(F)F)C1CC(C)(C)Oc2cc(N3CCCC3)c(F)cc21
InChIInChI=1S/C21H30F4N2O3S/c1-4-31(28,29)27(11-7-8-21(23,24)25)18-14-20(2,3)30-19-13-17(16(22)12-15(18)19)26-9-5-6-10-26/h12-13,18H,4-11,14H2,1-3H3
InChIKeyMJAUVKLTGLIBBA-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.02
Rot. Bonds7

About N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide

N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide (PubChem CID 21257127) has the molecular formula C21H30F4N2O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide
PubChem CID21257127
Molecular FormulaC21H30F4N2O3S
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC NameN-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(CCCC(F)(F)F)C1CC(C)(C)Oc2cc(N3CCCC3)c(F)cc21
InChIInChI=1S/C21H30F4N2O3S/c1-4-31(28,29)27(11-7-8-21(23,24)25)18-14-20(2,3)30-19-13-17(16(22)12-15(18)19)26-9-5-6-10-26/h12-13,18H,4-11,14H2,1-3H3
InChIKeyMJAUVKLTGLIBBA-UHFFFAOYSA-N
XLogP5.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide?
The IUPAC name of N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide (CID 21257127) is N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide.
What is the SMILES notation for N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide?
The canonical SMILES for N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide is CCS(=O)(=O)N(CCCC(F)(F)F)C1CC(C)(C)Oc2cc(N3CCCC3)c(F)cc21.
What is the InChIKey of N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide?
The InChIKey is MJAUVKLTGLIBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4N2O3S/c1-4-31(28,29)27(11-7-8-21(23,24)25)18-14-20(2,3)30-19-13-17(16(22)12-15(18)19)26-9-5-6-10-26/h12-13,18H,4-11,14H2,1-3H3.
What are the key properties of N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide?
N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide has a molecular weight of 466.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-(4,4,4-trifluorobutyl)ethanesulfonamide is sourced from PubChem (CID 21257127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).