1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine

C22H27FN2O3S — CID 11531816

IUPAC1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(CCC2CCOc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C1
InChIInChI=1S/C22H27FN2O3S/c1-24-18-8-11-25(15-18)10-7-16-9-12-28-22-14-20(5-6-21(16)22)29(26,27)19-4-2-3-17(23)13-19/h2-6,13-14,16,18,24H,7-12,15H2,1H3
InChIKeyDHCKTBPWSLLSRL-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine

1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine (PubChem CID 11531816) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine
PubChem CID11531816
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(CCC2CCOc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C1
InChIInChI=1S/C22H27FN2O3S/c1-24-18-8-11-25(15-18)10-7-16-9-12-28-22-14-20(5-6-21(16)22)29(26,27)19-4-2-3-17(23)13-19/h2-6,13-14,16,18,24H,7-12,15H2,1H3
InChIKeyDHCKTBPWSLLSRL-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-dimethyl-N-pyrrolidin-3-ylboronamidic acid;2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl methanesulfonate;N-[1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]pyrrolidin-3-yl]-N-dimethylboronamidic acid
CID 161168719
2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]acetyl chloride
CID 58668691
6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine
CID 174530455
1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
CID 11544229
2-[4-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-methylacetamide
CID 34267887
N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
CID 22154220
3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide
CID 70360222
1-(3-fluorophenyl)sulfonyl-N,3-dimethylpiperidin-4-amine
CID 114498866
1-[2-(3-fluorophenoxy)ethyl]-N-methylpiperidin-3-amine
CID 119919442
1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidine;4-fluorophenol
CID 142283431
1-[(2,6-difluorophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 115300011
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine (CID 11531816) is 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine is CNC1CCN(CCC2CCOc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C1.
What is the InChIKey of 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine?
The InChIKey is DHCKTBPWSLLSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-24-18-8-11-25(15-18)10-7-16-9-12-28-22-14-20(5-6-21(16)22)29(26,27)19-4-2-3-17(23)13-19/h2-6,13-14,16,18,24H,7-12,15H2,1H3.
What are the key properties of 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine?
1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine has a molecular weight of 418.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 11531816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).