N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H20FN3O3S — CID 2904268

IUPACN-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C#N)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c1-20(2,13-22)23-19(25)18-11-14-5-3-4-6-15(14)12-24(18)28(26,27)17-9-7-16(21)8-10-17/h3-10,18H,11-12H2,1-2H3,(H,23,25)
InChIKeyUMIZFDFWTRGLJI-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.36
Rot. Bonds4

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

N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2904268) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2904268
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C#N)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c1-20(2,13-22)23-19(25)18-11-14-5-3-4-6-15(14)12-24(18)28(26,27)17-9-7-16(21)8-10-17/h3-10,18H,11-12H2,1-2H3,(H,23,25)
InChIKeyUMIZFDFWTRGLJI-UHFFFAOYSA-N
XLogP2.36
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1129371
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
2-(4-fluorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3934589
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4649048
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3S)-N-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2377439
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50804380

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2904268) is N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(C#N)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UMIZFDFWTRGLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-20(2,13-22)23-19(25)18-11-14-5-3-4-6-15(14)12-24(18)28(26,27)17-9-7-16(21)8-10-17/h3-10,18H,11-12H2,1-2H3,(H,23,25).
What are the key properties of N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2904268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).