[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone

C16H21BrN2O5S — CID 55601195

IUPAC[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCOCC2)cc1Br
InChIInChI=1S/C16H21BrN2O5S/c1-23-15-5-4-12(11-13(15)17)25(21,22)19-6-2-3-14(19)16(20)18-7-9-24-10-8-18/h4-5,11,14H,2-3,6-10H2,1H3
InChIKeyTYWOBGKYAQDQML-UHFFFAOYSA-N
MW433.32 g/mol
LogP1.47
Rot. Bonds4

About [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone

[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 55601195) has the molecular formula C16H21BrN2O5S and a molecular weight of 433.32 g/mol. Its IUPAC name is [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID55601195
Molecular FormulaC16H21BrN2O5S
Molecular Weight433.32 g/mol
Exact Mass432.04
IUPAC Name[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCOCC2)cc1Br
InChIInChI=1S/C16H21BrN2O5S/c1-23-15-5-4-12(11-13(15)17)25(21,22)19-6-2-3-14(19)16(20)18-7-9-24-10-8-18/h4-5,11,14H,2-3,6-10H2,1H3
InChIKeyTYWOBGKYAQDQML-UHFFFAOYSA-N
XLogP1.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110286074
[4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603024
[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 51307377
N-methyl-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 34100038
methyl 1-methyl-4-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53004018
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 108802636
[1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 47017134
(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95345944
1-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991298
N-[2-methoxy-5-[3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 24604869
[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 51307385
3-bromo-4-methoxy-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 1349058

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 55601195) is [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone is COc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCOCC2)cc1Br.
What is the InChIKey of [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is TYWOBGKYAQDQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O5S/c1-23-15-5-4-12(11-13(15)17)25(21,22)19-6-2-3-14(19)16(20)18-7-9-24-10-8-18/h4-5,11,14H,2-3,6-10H2,1H3.
What are the key properties of [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 433.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 55601195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).