N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H23FN2O3S — CID 2898020

IUPACN-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3S/c1-20(2,3)22-19(24)18-12-14-6-4-5-7-15(14)13-23(18)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,12-13H2,1-3H3,(H,22,24)
InChIKeyAAJPBGSVEDDJSI-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.86
Rot. Bonds3

About N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2898020) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2898020
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC NameN-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3S/c1-20(2,3)22-19(24)18-12-14-6-4-5-7-15(14)13-23(18)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,12-13H2,1-3H3,(H,22,24)
InChIKeyAAJPBGSVEDDJSI-UHFFFAOYSA-N
XLogP2.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2898020) is N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AAJPBGSVEDDJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-20(2,3)22-19(24)18-12-14-6-4-5-7-15(14)13-23(18)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2898020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).