1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one

C20H20BrF2NO4S — CID 90586676

IUPAC1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H20BrF2NO4S/c21-15-7-8-18(28-20(22)23)14(12-15)6-9-19(25)24-11-10-17(13-24)29(26,27)16-4-2-1-3-5-16/h1-5,7-8,12,17,20H,6,9-11,13H2
InChIKeyRFSQMCADDLDFAI-UHFFFAOYSA-N
MW488.35 g/mol
LogP4.06
Rot. Bonds7

About 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one (PubChem CID 90586676) has the molecular formula C20H20BrF2NO4S and a molecular weight of 488.35 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
PubChem CID90586676
Molecular FormulaC20H20BrF2NO4S
Molecular Weight488.35 g/mol
Exact Mass487.03
IUPAC Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H20BrF2NO4S/c21-15-7-8-18(28-20(22)23)14(12-15)6-9-19(25)24-11-10-17(13-24)29(26,27)16-4-2-1-3-5-16/h1-5,7-8,12,17,20H,6,9-11,13H2
InChIKeyRFSQMCADDLDFAI-UHFFFAOYSA-N
XLogP4.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one
CID 121151241
1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153933
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90591396
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one
CID 121157282
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(2-methoxynaphthalen-1-yl)propan-1-one
CID 90586658
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 71806014
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one (CID 90586676) is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one is O=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one?
The InChIKey is RFSQMCADDLDFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2NO4S/c21-15-7-8-18(28-20(22)23)14(12-15)6-9-19(25)24-11-10-17(13-24)29(26,27)16-4-2-1-3-5-16/h1-5,7-8,12,17,20H,6,9-11,13H2.
What are the key properties of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one?
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one has a molecular weight of 488.35 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 90586676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).