3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C28H31FN2O4S — CID 159595461

IUPAC3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCN(C)c1cccc(COc2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C28H31FN2O4S/c1-30(2)24-8-3-7-22(18-24)20-35-25-9-4-6-21(19-25)11-16-28(32)27-10-5-17-31(27)36(33,34)26-14-12-23(29)13-15-26/h3-4,6-9,12-15,18-19,27H,5,10-11,16-17,20H2,1-2H3/t27-/m0/s1
InChIKeyMKTYFJGSAABKBS-MHZLTWQESA-N
MW510.63 g/mol
LogP4.83
Rot. Bonds10

About 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 159595461) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID159595461
Molecular FormulaC28H31FN2O4S
Molecular Weight510.63 g/mol
Exact Mass510.20
IUPAC Name3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCN(C)c1cccc(COc2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C28H31FN2O4S/c1-30(2)24-8-3-7-22(18-24)20-35-25-9-4-6-21(19-25)11-16-28(32)27-10-5-17-31(27)36(33,34)26-14-12-23(29)13-15-26/h3-4,6-9,12-15,18-19,27H,5,10-11,16-17,20H2,1-2H3/t27-/m0/s1
InChIKeyMKTYFJGSAABKBS-MHZLTWQESA-N
XLogP4.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one
CID 161111062
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one
CID 152851287
3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 160713138
1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158440464
3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 153013264
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147343515
3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
CID 160980722
1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 159446928
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one
CID 147550962
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one
CID 159397599
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 159595461) is 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is CN(C)c1cccc(COc2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)c1.
What is the InChIKey of 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is MKTYFJGSAABKBS-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-30(2)24-8-3-7-22(18-24)20-35-25-9-4-6-21(19-25)11-16-28(32)27-10-5-17-31(27)36(33,34)26-14-12-23(29)13-15-26/h3-4,6-9,12-15,18-19,27H,5,10-11,16-17,20H2,1-2H3/t27-/m0/s1.
What are the key properties of 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 510.63 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 159595461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).