[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone

C17H16BrNO3S — CID 90584897

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H16BrNO3S/c18-14-8-6-13(7-9-14)17(20)19-11-10-16(12-19)23(21,22)15-4-2-1-3-5-15/h1-9,16H,10-12H2
InChIKeyVDYXRLOPBIWNJH-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.14
Rot. Bonds3

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone (PubChem CID 90584897) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
PubChem CID90584897
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H16BrNO3S/c18-14-8-6-13(7-9-14)17(20)19-11-10-16(12-19)23(21,22)15-4-2-1-3-5-15/h1-9,16H,10-12H2
InChIKeyVDYXRLOPBIWNJH-UHFFFAOYSA-N
XLogP3.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate
CID 90586799
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 90586727
[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
(3-bromophenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 71806028
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 90584913
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
CID 90584821
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890
[4-(benzenesulfonyl)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 71808743

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone (CID 90584897) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone?
The InChIKey is VDYXRLOPBIWNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c18-14-8-6-13(7-9-14)17(20)19-11-10-16(12-19)23(21,22)15-4-2-1-3-5-15/h1-9,16H,10-12H2.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone has a molecular weight of 394.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 90584897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).