3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one

C14H18BrNO3S — CID 90586896

IUPAC3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCc2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO3S/c1-20(18,19)13-8-9-16(10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyRMXOFAKFCFLSMN-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.03
Rot. Bonds4

About 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one

3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one (PubChem CID 90586896) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
PubChem CID90586896
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCc2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO3S/c1-20(18,19)13-8-9-16(10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyRMXOFAKFCFLSMN-UHFFFAOYSA-N
XLogP2.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one 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-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 71805517
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 71805673
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
3-(2,4-dichlorophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586900
3-(4-ethylphenyl)-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 110749751
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119519933
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one (CID 90586896) is 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one is CS(=O)(=O)C1CCN(C(=O)CCc2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one?
The InChIKey is RMXOFAKFCFLSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-20(18,19)13-8-9-16(10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-3,5-6,13H,4,7-10H2,1H3.
What are the key properties of 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one?
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one has a molecular weight of 360.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 90586896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).