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

C21H22Cl3FN2O3S — CID 166634354

IUPAC3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
SMILESCl.O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O3S.ClH/c22-18-6-4-16(11-19(18)23)30(27,28)13-14-7-9-26(12-14)8-1-2-20-17-5-3-15(24)10-21(17)29-25-20;/h3-6,10-11,14H,1-2,7-9,12-13H2;1H
InChIKeySJRYWQQLDTXUKI-UHFFFAOYSA-N
MW507.84 g/mol
LogP5.42
Rot. Bonds7

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

3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride (PubChem CID 166634354) has the molecular formula C21H22Cl3FN2O3S and a molecular weight of 507.84 g/mol. Its IUPAC name is 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
PubChem CID166634354
Molecular FormulaC21H22Cl3FN2O3S
Molecular Weight507.84 g/mol
Exact Mass506.04
IUPAC Name3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
SMILESCl.O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O3S.ClH/c22-18-6-4-16(11-19(18)23)30(27,28)13-14-7-9-26(12-14)8-1-2-20-17-5-3-15(24)10-21(17)29-25-20;/h3-6,10-11,14H,1-2,7-9,12-13H2;1H
InChIKeySJRYWQQLDTXUKI-UHFFFAOYSA-N
XLogP5.42
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 166632479
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
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride
CID 13207832
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
7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]
CID 70381199

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The IUPAC name of 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride (CID 166634354) is 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride is Cl.O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The InChIKey is SJRYWQQLDTXUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O3S.ClH/c22-18-6-4-16(11-19(18)23)30(27,28)13-14-7-9-26(12-14)8-1-2-20-17-5-3-15(24)10-21(17)29-25-20;/h3-6,10-11,14H,1-2,7-9,12-13H2;1H.
What are the key properties of 3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride?
3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride has a molecular weight of 507.84 g/mol, XLogP of 5.42, 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-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 166634354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).