3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole

C21H21F3N2O3S — CID 166632479

IUPAC3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESO=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F3N2O3S/c22-15-3-5-17-20(25-29-21(17)10-15)2-1-8-26-9-7-14(12-26)13-30(27,28)16-4-6-18(23)19(24)11-16/h3-6,10-11,14H,1-2,7-9,12-13H2
InChIKeyKRJIVVRGSAPJAB-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.97
Rot. Bonds7

About 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole

3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (PubChem CID 166632479) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
PubChem CID166632479
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESO=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F3N2O3S/c22-15-3-5-17-20(25-29-21(17)10-15)2-1-8-26-9-7-14(12-26)13-30(27,28)16-4-6-18(23)19(24)11-16/h3-6,10-11,14H,1-2,7-9,12-13H2
InChIKeyKRJIVVRGSAPJAB-UHFFFAOYSA-N
XLogP3.97
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
CID 166634354
3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
CID 166634636
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 71151725
6-chloro-N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 71151865
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 71151352
3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
CID 13319879
5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 71151824
8-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 13319889
3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 70532414
3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide
CID 71738088
6-fluoro-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171996239
N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-1-amine
CID 13319887

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (CID 166632479) is 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is KRJIVVRGSAPJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c22-15-3-5-17-20(25-29-21(17)10-15)2-1-8-26-9-7-14(12-26)13-30(27,28)16-4-6-18(23)19(24)11-16/h3-6,10-11,14H,1-2,7-9,12-13H2.
What are the key properties of 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 438.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 166632479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).