[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone

C16H16BrNO4S — CID 5307777

IUPAC[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCC1
InChIInChI=1S/C16H16BrNO4S/c17-12-3-6-14(7-4-12)23(20,21)11-13-5-8-15(22-13)16(19)18-9-1-2-10-18/h3-8H,1-2,9-11H2
InChIKeyKEKFMLJGZAMCHA-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.25
Rot. Bonds4

About [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone

[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 5307777) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID5307777
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCC1
InChIInChI=1S/C16H16BrNO4S/c17-12-3-6-14(7-4-12)23(20,21)11-13-5-8-15(22-13)16(19)18-9-1-2-10-18/h3-8H,1-2,9-11H2
InChIKeyKEKFMLJGZAMCHA-UHFFFAOYSA-N
XLogP3.25
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylfuran-2-carboxamide
CID 18573627
3-(4-bromophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
CID 4253422
N-(2-methoxyethyl)-5-[(phenylsulfonyl)methyl]-2-furamide
CID 3239466
8-{5-[(Phenylsulfonyl)methyl]-2-furoyl}-1,4-dioxa-8-azaspiro[4.5]decane
CID 3242171
5-[(4-Bromobenzenesulfonyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]furan-2-carboxamide
CID 5123642
5-[(4-Bromobenzenesulfonyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}furan-2-carboxamide
CID 5123644
Azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone
CID 5307262
(5-{[(4-Methoxyphenyl)sulfonyl]methyl}-2-furyl)(1-pyrrolidinyl)methanone
CID 5307714
5-[(4-Bromobenzenesulfonyl)methyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 5307960
[5-[(2-Methoxyphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5308009
5-[(4-Bromobenzenesulfonyl)methyl]-N-[3-(4-methylpiperazin-1-YL)propyl]furan-2-carboxamide
CID 5308514
[5-[(4-Methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5308923

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone (CID 5307777) is [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCC1.
What is the InChIKey of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KEKFMLJGZAMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c17-12-3-6-14(7-4-12)23(20,21)11-13-5-8-15(22-13)16(19)18-9-1-2-10-18/h3-8H,1-2,9-11H2.
What are the key properties of [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 398.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 5307777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).