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

C23H28ClFN2O3S — CID 166634636

IUPAC3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
SMILESCc1ccc(S(=O)(=O)CC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1C.Cl
InChIInChI=1S/C23H27FN2O3S.ClH/c1-16-5-7-20(12-17(16)2)30(27,28)15-18-9-11-26(14-18)10-3-4-22-21-8-6-19(24)13-23(21)29-25-22;/h5-8,12-13,18H,3-4,9-11,14-15H2,1-2H3;1H
InChIKeyOMHCHHWAXVADOX-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.73
Rot. Bonds7

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

3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride (PubChem CID 166634636) has the molecular formula C23H28ClFN2O3S and a molecular weight of 467.01 g/mol. Its IUPAC name is 3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
PubChem CID166634636
Molecular FormulaC23H28ClFN2O3S
Molecular Weight467.01 g/mol
Exact Mass466.15
IUPAC Name3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
SMILESCc1ccc(S(=O)(=O)CC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1C.Cl
InChIInChI=1S/C23H27FN2O3S.ClH/c1-16-5-7-20(12-17(16)2)30(27,28)15-18-9-11-26(14-18)10-3-4-22-21-8-6-19(24)13-23(21)29-25-22;/h5-8,12-13,18H,3-4,9-11,14-15H2,1-2H3;1H
InChIKeyOMHCHHWAXVADOX-UHFFFAOYSA-N
XLogP4.73
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.73
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-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 166632479
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 71151725
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 71151352
6-chloro-N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 71151865
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
6-fluoro-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171996239
N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 156540523
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-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The IUPAC name of 3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride (CID 166634636) is 3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride is Cc1ccc(S(=O)(=O)CC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1C.Cl.
What is the InChIKey of 3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The InChIKey is OMHCHHWAXVADOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3S.ClH/c1-16-5-7-20(12-17(16)2)30(27,28)15-18-9-11-26(14-18)10-3-4-22-21-8-6-19(24)13-23(21)29-25-22;/h5-8,12-13,18H,3-4,9-11,14-15H2,1-2H3;1H.
What are the key properties of 3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride?
3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride has a molecular weight of 467.01 g/mol, XLogP of 4.73, 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-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 166634636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).