4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide

C21H19BrN4O3S — CID 166382464

IUPAC4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide
SMILESN#Cc1cc(N2CCCC2COc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc2n1
InChIInChI=1S/C21H19BrN4O3S/c22-14-3-8-20-19(10-14)21(11-15(12-23)25-20)26-9-1-2-16(26)13-29-17-4-6-18(7-5-17)30(24,27)28/h3-8,10-11,16H,1-2,9,13H2,(H2,24,27,28)
InChIKeyFJSQCDYMDALFRN-UHFFFAOYSA-N
MW487.38 g/mol
LogP3.56
Rot. Bonds5

About 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide

4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide (PubChem CID 166382464) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide
PubChem CID166382464
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide
SMILESN#Cc1cc(N2CCCC2COc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc2n1
InChIInChI=1S/C21H19BrN4O3S/c22-14-3-8-20-19(10-14)21(11-15(12-23)25-20)26-9-1-2-16(26)13-29-17-4-6-18(7-5-17)30(24,27)28/h3-8,10-11,16H,1-2,9,13H2,(H2,24,27,28)
InChIKeyFJSQCDYMDALFRN-UHFFFAOYSA-N
XLogP3.56
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2S)-2-[(4-bromophenoxy)methyl]pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
CID 166382441
6-[(2S)-2-[(4-bromophenoxy)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 166382446
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
[1-[[1-(6-bromoquinolin-4-yl)pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 133378664
5-chloro-4-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]pyridin-2-amine
CID 167915331
4-[2-(3-aminopiperidin-1-yl)ethoxy]benzenesulfonamide
CID 61295573
3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115317009
N,N-dimethyl-4-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]pyrimidin-2-amine
CID 166303846
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile
CID 133354502
4-methyl-2-[2-(phenoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 133310050
4-[[5-[2-[4-(6-cyano-1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxy]benzenesulfonamide
CID 118709275
3-fluoro-4-[2-(2-hydroxyethyl)piperidin-1-yl]benzenesulfonamide
CID 60712967

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide?
The IUPAC name of 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide (CID 166382464) is 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide.
What is the SMILES notation for 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide?
The canonical SMILES for 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide is N#Cc1cc(N2CCCC2COc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc2n1.
What is the InChIKey of 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide?
The InChIKey is FJSQCDYMDALFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c22-14-3-8-20-19(10-14)21(11-15(12-23)25-20)26-9-1-2-16(26)13-29-17-4-6-18(7-5-17)30(24,27)28/h3-8,10-11,16H,1-2,9,13H2,(H2,24,27,28).
What are the key properties of 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide?
4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide has a molecular weight of 487.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(6-bromo-2-cyanoquinolin-4-yl)pyrrolidin-2-yl]methoxy]benzenesulfonamide is sourced from PubChem (CID 166382464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).