N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide

C18H24BrN3O3S — CID 169083887

IUPACN-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESC=CC1CN(C(=O)N2CCC(NS(C)(=O)=O)C2Cc2cccc(Br)c2)C1
InChIInChI=1S/C18H24BrN3O3S/c1-3-13-11-21(12-13)18(23)22-8-7-16(20-26(2,24)25)17(22)10-14-5-4-6-15(19)9-14/h3-6,9,13,16-17,20H,1,7-8,10-12H2,2H3
InChIKeyOJDUPOMQYXDPOO-UHFFFAOYSA-N
MW442.38 g/mol
LogP2.22
Rot. Bonds5

About N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide

N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 169083887) has the molecular formula C18H24BrN3O3S and a molecular weight of 442.38 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID169083887
Molecular FormulaC18H24BrN3O3S
Molecular Weight442.38 g/mol
Exact Mass441.07
IUPAC NameN-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide
SMILESC=CC1CN(C(=O)N2CCC(NS(C)(=O)=O)C2Cc2cccc(Br)c2)C1
InChIInChI=1S/C18H24BrN3O3S/c1-3-13-11-21(12-13)18(23)22-8-7-16(20-26(2,24)25)17(22)10-14-5-4-6-15(19)9-14/h3-6,9,13,16-17,20H,1,7-8,10-12H2,2H3
InChIKeyOJDUPOMQYXDPOO-UHFFFAOYSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183
(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 137460978
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297629
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137462102
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide (CID 169083887) is N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide is C=CC1CN(C(=O)N2CCC(NS(C)(=O)=O)C2Cc2cccc(Br)c2)C1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is OJDUPOMQYXDPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3S/c1-3-13-11-21(12-13)18(23)22-8-7-16(20-26(2,24)25)17(22)10-14-5-4-6-15(19)9-14/h3-6,9,13,16-17,20H,1,7-8,10-12H2,2H3.
What are the key properties of N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide?
N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 442.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 169083887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).