N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide

C14H21BrN2O2S — CID 47078002

IUPACN-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCN1CCCC1c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O2S/c1-20(18,19)16-8-4-10-17-9-3-7-14(17)12-5-2-6-13(15)11-12/h2,5-6,11,14,16H,3-4,7-10H2,1H3
InChIKeyGQUXASXFGVWUGH-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.53
Rot. Bonds6

About N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide

N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide (PubChem CID 47078002) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
PubChem CID47078002
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCN1CCCC1c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O2S/c1-20(18,19)16-8-4-10-17-9-3-7-14(17)12-5-2-6-13(15)11-12/h2,5-6,11,14,16H,3-4,7-10H2,1H3
InChIKeyGQUXASXFGVWUGH-UHFFFAOYSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94797205
N-[2-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethyl]methanesulfonamide
CID 71988900
N-[2-[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]ethyl]methanesulfonamide
CID 166256385
3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47057220
N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
CID 52504509
N-[3-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]propyl]acetamide
CID 97201640
N-[3-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94200107
2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine
CID 54877163
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-N-(cyclopentylcarbamoyl)acetamide
CID 55839341
5-[(2R)-1-[3-(methanesulfonamido)propyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129343540
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94424083

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide (CID 47078002) is N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCN1CCCC1c1cccc(Br)c1.
What is the InChIKey of N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide?
The InChIKey is GQUXASXFGVWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-20(18,19)16-8-4-10-17-9-3-7-14(17)12-5-2-6-13(15)11-12/h2,5-6,11,14,16H,3-4,7-10H2,1H3.
What are the key properties of N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide?
N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 47078002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).