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

C18H27FN2O3S — CID 21257091

IUPACN-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CC(C)(C)Oc2cc(N3CCCC3)c(F)cc21
InChIInChI=1S/C18H27FN2O3S/c1-5-25(22,23)20(4)16-12-18(2,3)24-17-11-15(14(19)10-13(16)17)21-8-6-7-9-21/h10-11,16H,5-9,12H2,1-4H3
InChIKeyKOSMAXVWCIDFJJ-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.31
Rot. Bonds4

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

N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide (PubChem CID 21257091) has the molecular formula C18H27FN2O3S and a molecular weight of 370.49 g/mol. Its IUPAC name is N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide
PubChem CID21257091
Molecular FormulaC18H27FN2O3S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC NameN-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CC(C)(C)Oc2cc(N3CCCC3)c(F)cc21
InChIInChI=1S/C18H27FN2O3S/c1-5-25(22,23)20(4)16-12-18(2,3)24-17-11-15(14(19)10-13(16)17)21-8-6-7-9-21/h10-11,16H,5-9,12H2,1-4H3
InChIKeyKOSMAXVWCIDFJJ-UHFFFAOYSA-N
XLogP3.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.31
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-methylethanesulfonamide?
The IUPAC name of N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide (CID 21257091) is N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide.
What is the SMILES notation for N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide?
The canonical SMILES for N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide is CCS(=O)(=O)N(C)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-methylethanesulfonamide?
The InChIKey is KOSMAXVWCIDFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3S/c1-5-25(22,23)20(4)16-12-18(2,3)24-17-11-15(14(19)10-13(16)17)21-8-6-7-9-21/h10-11,16H,5-9,12H2,1-4H3.
What are the key properties of N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide?
N-(6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide has a molecular weight of 370.49 g/mol, XLogP of 3.31, 4 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-methylethanesulfonamide is sourced from PubChem (CID 21257091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).