4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide

C20H23BrF2N2O2S — CID 21092157

IUPAC4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCCN1CCc2ccccc2C1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C20H23BrF2N2O2S/c21-17-12-19(23)20(13-18(17)22)28(26,27)24-9-4-1-5-10-25-11-8-15-6-2-3-7-16(15)14-25/h2-3,6-7,12-13,24H,1,4-5,8-11,14H2
InChIKeyUKSYDSJJUVOTOL-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.23
Rot. Bonds8

About 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide

4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide (PubChem CID 21092157) has the molecular formula C20H23BrF2N2O2S and a molecular weight of 473.38 g/mol. Its IUPAC name is 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide
PubChem CID21092157
Molecular FormulaC20H23BrF2N2O2S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Name4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCCN1CCc2ccccc2C1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C20H23BrF2N2O2S/c21-17-12-19(23)20(13-18(17)22)28(26,27)24-9-4-1-5-10-25-11-8-15-6-2-3-7-16(15)14-25/h2-3,6-7,12-13,24H,1,4-5,8-11,14H2
InChIKeyUKSYDSJJUVOTOL-UHFFFAOYSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide (CID 21092157) is 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide is O=S(=O)(NCCCCCN1CCc2ccccc2C1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is UKSYDSJJUVOTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2N2O2S/c21-17-12-19(23)20(13-18(17)22)28(26,27)24-9-4-1-5-10-25-11-8-15-6-2-3-7-16(15)14-25/h2-3,6-7,12-13,24H,1,4-5,8-11,14H2.
What are the key properties of 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide?
4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 473.38 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 21092157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).