N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide

C17H22BrFN2O3S — CID 137462102

IUPACN-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C17H22BrFN2O3S/c1-25(23,24)20-15-5-6-21(17(22)12-3-2-4-12)16(15)9-11-7-13(18)10-14(19)8-11/h7-8,10,12,15-16,20H,2-6,9H2,1H3
InChIKeyBOCHSALREKQFBK-UHFFFAOYSA-N
MW433.34 g/mol
LogP2.45
Rot. Bonds5

About N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide

N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137462102) has the molecular formula C17H22BrFN2O3S and a molecular weight of 433.34 g/mol. Its IUPAC name is N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137462102
Molecular FormulaC17H22BrFN2O3S
Molecular Weight433.34 g/mol
Exact Mass432.05
IUPAC NameN-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C17H22BrFN2O3S/c1-25(23,24)20-15-5-6-21(17(22)12-3-2-4-12)16(15)9-11-7-13(18)10-14(19)8-11/h7-8,10,12,15-16,20H,2-6,9H2,1H3
InChIKeyBOCHSALREKQFBK-UHFFFAOYSA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461982
N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97392150
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461961
methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 169083887
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 137469770
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
[3-amino-2-[(3-fluoro-5-phenylphenyl)methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 137471231

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide (CID 137462102) is N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cc(F)cc(Br)c1.
What is the InChIKey of N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BOCHSALREKQFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O3S/c1-25(23,24)20-15-5-6-21(17(22)12-3-2-4-12)16(15)9-11-7-13(18)10-14(19)8-11/h7-8,10,12,15-16,20H,2-6,9H2,1H3.
What are the key properties of N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide?
N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 433.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137462102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).