2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide

C17H21BrN2O5S2 — CID 47070129

IUPAC2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCC(c2ccco2)N2CCCC2)c1
InChIInChI=1S/C17H21BrN2O5S2/c1-26(21,22)13-6-7-14(18)17(11-13)27(23,24)19-12-15(16-5-4-10-25-16)20-8-2-3-9-20/h4-7,10-11,15,19H,2-3,8-9,12H2,1H3
InChIKeyXWAPJVUGMNZLLI-UHFFFAOYSA-N
MW477.40 g/mol
LogP2.56
Rot. Bonds7

About 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide

2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide (PubChem CID 47070129) has the molecular formula C17H21BrN2O5S2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide
PubChem CID47070129
Molecular FormulaC17H21BrN2O5S2
Molecular Weight477.40 g/mol
Exact Mass476.01
IUPAC Name2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCC(c2ccco2)N2CCCC2)c1
InChIInChI=1S/C17H21BrN2O5S2/c1-26(21,22)13-6-7-14(18)17(11-13)27(23,24)19-12-15(16-5-4-10-25-16)20-8-2-3-9-20/h4-7,10-11,15,19H,2-3,8-9,12H2,1H3
InChIKeyXWAPJVUGMNZLLI-UHFFFAOYSA-N
XLogP2.56
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
CID 55559240
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51169408
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 86767927
4-bromo-N-[2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 22584293
2-chloro-4-fluoro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 47022446
methyl 3-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]sulfamoyl]benzoate
CID 47019084
4-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 124705074
N-(ethylsulfamoyl)-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
CID 110621642
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-4-methylsulfonylbenzamide
CID 4883203
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]piperidine-1-sulfonamide
CID 51076118
N-[4-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 2468130
4-bromo-N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 27443408

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide (CID 47070129) is 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCC(c2ccco2)N2CCCC2)c1.
What is the InChIKey of 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide?
The InChIKey is XWAPJVUGMNZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5S2/c1-26(21,22)13-6-7-14(18)17(11-13)27(23,24)19-12-15(16-5-4-10-25-16)20-8-2-3-9-20/h4-7,10-11,15,19H,2-3,8-9,12H2,1H3.
What are the key properties of 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide?
2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide has a molecular weight of 477.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 47070129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).