N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine

C21H25FN2O3S — CID 11538677

IUPACN-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine
SMILESO=S(=O)(c1cccc(F)c1)c1ccc2c(c1)OCCC2CCNC1CCNC1
InChIInChI=1S/C21H25FN2O3S/c22-16-2-1-3-18(12-16)28(25,26)19-4-5-20-15(8-11-27-21(20)13-19)6-10-24-17-7-9-23-14-17/h1-5,12-13,15,17,23-24H,6-11,14H2
InChIKeyWWFIOHKMAPKRIK-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.87
Rot. Bonds6

About N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine

N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine (PubChem CID 11538677) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine
PubChem CID11538677
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine
SMILESO=S(=O)(c1cccc(F)c1)c1ccc2c(c1)OCCC2CCNC1CCNC1
InChIInChI=1S/C21H25FN2O3S/c22-16-2-1-3-18(12-16)28(25,26)19-4-5-20-15(8-11-27-21(20)13-19)6-10-24-17-7-9-23-14-17/h1-5,12-13,15,17,23-24H,6-11,14H2
InChIKeyWWFIOHKMAPKRIK-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine (CID 11538677) is N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine is O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)OCCC2CCNC1CCNC1.
What is the InChIKey of N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is WWFIOHKMAPKRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c22-16-2-1-3-18(12-16)28(25,26)19-4-5-20-15(8-11-27-21(20)13-19)6-10-24-17-7-9-23-14-17/h1-5,12-13,15,17,23-24H,6-11,14H2.
What are the key properties of N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine?
N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 404.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 11538677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).