N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide

C20H18FN3O3S2 — CID 16828750

IUPACN-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H18FN3O3S2/c1-13-18(19(25)24-11-10-14-4-2-3-5-15(14)12-24)28-20(22-13)23-29(26,27)17-8-6-16(21)7-9-17/h2-9H,10-12H2,1H3,(H,22,23)
InChIKeyNJWQDKXECYOXER-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.59
Rot. Bonds4

About N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide

N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 16828750) has the molecular formula C20H18FN3O3S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
PubChem CID16828750
Molecular FormulaC20H18FN3O3S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC NameN-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H18FN3O3S2/c1-13-18(19(25)24-11-10-14-4-2-3-5-15(14)12-24)28-20(22-13)23-29(26,27)17-8-6-16(21)7-9-17/h2-9H,10-12H2,1H3,(H,22,23)
InChIKeyNJWQDKXECYOXER-UHFFFAOYSA-N
XLogP3.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide (CID 16828750) is N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is NJWQDKXECYOXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S2/c1-13-18(19(25)24-11-10-14-4-2-3-5-15(14)12-24)28-20(22-13)23-29(26,27)17-8-6-16(21)7-9-17/h2-9H,10-12H2,1H3,(H,22,23).
What are the key properties of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 16828750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).