N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide

C21H23F2N3O3S — CID 121153421

IUPACN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C21H23F2N3O3S/c22-18-6-3-7-19(23)21(18)30(28,29)24-10-8-20(27)26-13-17(14-26)25-11-9-15-4-1-2-5-16(15)12-25/h1-7,17,24H,8-14H2
InChIKeyVLCXJNLZKMTTEZ-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.90
Rot. Bonds6

About N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide

N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide (PubChem CID 121153421) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
PubChem CID121153421
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C21H23F2N3O3S/c22-18-6-3-7-19(23)21(18)30(28,29)24-10-8-20(27)26-13-17(14-26)25-11-9-15-4-1-2-5-16(15)12-25/h1-7,17,24H,8-14H2
InChIKeyVLCXJNLZKMTTEZ-UHFFFAOYSA-N
XLogP1.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide (CID 121153421) is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is VLCXJNLZKMTTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c22-18-6-3-7-19(23)21(18)30(28,29)24-10-8-20(27)26-13-17(14-26)25-11-9-15-4-1-2-5-16(15)12-25/h1-7,17,24H,8-14H2.
What are the key properties of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide?
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 435.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 121153421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).