(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone

C12H12BrF2NO3S — CID 175686516

IUPAC(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(F)(F)C2)cc1Br
InChIInChI=1S/C12H12BrF2NO3S/c1-20(18,19)10-3-2-8(6-9(10)13)11(17)16-5-4-12(14,15)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyACUOROPWVDSHMN-UHFFFAOYSA-N
MW368.20 g/mol
LogP2.33
Rot. Bonds2

About (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone

(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 175686516) has the molecular formula C12H12BrF2NO3S and a molecular weight of 368.20 g/mol. Its IUPAC name is (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID175686516
Molecular FormulaC12H12BrF2NO3S
Molecular Weight368.20 g/mol
Exact Mass366.97
IUPAC Name(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(F)(F)C2)cc1Br
InChIInChI=1S/C12H12BrF2NO3S/c1-20(18,19)10-3-2-8(6-9(10)13)11(17)16-5-4-12(14,15)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyACUOROPWVDSHMN-UHFFFAOYSA-N
XLogP2.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methylbenzamide
CID 18573587
3-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylbenzamide
CID 18573588
3-Bromo-4-fluoro-5-methanesulfonyl-N-methyl-N-propyl-benzamide
CID 68817388
[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 138466661
[(3S)-3-fluoropyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 142545057
2-bromo-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 18107378
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzamide
CID 18107386
(3-Bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23851716
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)benzamide
CID 24617984
2-bromo-4-fluoro-N-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 25663005
2-bromo-4-fluoro-N-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 25663006
N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)-N-methylbenzamide
CID 27839330

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone (CID 175686516) is (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCC(F)(F)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is ACUOROPWVDSHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO3S/c1-20(18,19)10-3-2-8(6-9(10)13)11(17)16-5-4-12(14,15)7-16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone?
(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 368.20 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 175686516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).