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

C18H27FN2O3S — CID 57240268

IUPACN-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine
SMILESCCS(=O)(=O)CNC1CC(C)(C)Oc2cc(N3CCCC3)c(F)cc21
InChIInChI=1S/C18H27FN2O3S/c1-4-25(22,23)12-20-15-11-18(2,3)24-17-10-16(14(19)9-13(15)17)21-7-5-6-8-21/h9-10,15,20H,4-8,11-12H2,1-3H3
InChIKeyOCECYPPSZOVXPU-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.01
Rot. Bonds5

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

N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine (PubChem CID 57240268) has the molecular formula C18H27FN2O3S and a molecular weight of 370.49 g/mol. Its IUPAC name is N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound NameN-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine
PubChem CID57240268
Molecular FormulaC18H27FN2O3S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC NameN-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine
SMILESCCS(=O)(=O)CNC1CC(C)(C)Oc2cc(N3CCCC3)c(F)cc21
InChIInChI=1S/C18H27FN2O3S/c1-4-25(22,23)12-20-15-11-18(2,3)24-17-10-16(14(19)9-13(15)17)21-7-5-6-8-21/h9-10,15,20H,4-8,11-12H2,1-3H3
InChIKeyOCECYPPSZOVXPU-UHFFFAOYSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine?
The IUPAC name of N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine (CID 57240268) is N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine?
The canonical SMILES for N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine is CCS(=O)(=O)CNC1CC(C)(C)Oc2cc(N3CCCC3)c(F)cc21.
What is the InChIKey of N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine?
The InChIKey is OCECYPPSZOVXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3S/c1-4-25(22,23)12-20-15-11-18(2,3)24-17-10-16(14(19)9-13(15)17)21-7-5-6-8-21/h9-10,15,20H,4-8,11-12H2,1-3H3.
What are the key properties of N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine?
N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine has a molecular weight of 370.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylsulfonylmethyl)-6-fluoro-2,2-dimethyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 57240268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).