(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone

C18H17BrClNO4S — CID 90587636

IUPAC(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C18H17BrClNO4S/c1-25-13-4-7-17(19)16(10-13)18(22)21-9-8-15(11-21)26(23,24)14-5-2-12(20)3-6-14/h2-7,10,15H,8-9,11H2,1H3
InChIKeyCZTXYTMSKWCINN-UHFFFAOYSA-N
MW458.76 g/mol
LogP3.80
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone (PubChem CID 90587636) has the molecular formula C18H17BrClNO4S and a molecular weight of 458.76 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
PubChem CID90587636
Molecular FormulaC18H17BrClNO4S
Molecular Weight458.76 g/mol
Exact Mass456.98
IUPAC Name(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C18H17BrClNO4S/c1-25-13-4-7-17(19)16(10-13)18(22)21-9-8-15(11-21)26(23,24)14-5-2-12(20)3-6-14/h2-7,10,15H,8-9,11H2,1H3
InChIKeyCZTXYTMSKWCINN-UHFFFAOYSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.76
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
(2-bromo-5-methoxyphenyl)-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 2710655
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114682915
(3-bromophenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 71806028
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 90587778

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone (CID 90587636) is (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The InChIKey is CZTXYTMSKWCINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4S/c1-25-13-4-7-17(19)16(10-13)18(22)21-9-8-15(11-21)26(23,24)14-5-2-12(20)3-6-14/h2-7,10,15H,8-9,11H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone has a molecular weight of 458.76 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 90587636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).