6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C21H25FN2O4S — CID 170046793

IUPAC6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(C)(C)O)cc1F
InChIInChI=1S/C21H25FN2O4S/c1-4-29(27,28)15-6-7-16-13(11-15)9-10-23-19(16)20(25)24-18-8-5-14(12-17(18)22)21(2,3)26/h5-8,11-12,19,23,26H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyRSCGOUKCWFKHQT-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.67
Rot. Bonds5

About 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 170046793) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID170046793
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(C)(C)O)cc1F
InChIInChI=1S/C21H25FN2O4S/c1-4-29(27,28)15-6-7-16-13(11-15)9-10-23-19(16)20(25)24-18-8-5-14(12-17(18)22)21(2,3)26/h5-8,11-12,19,23,26H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyRSCGOUKCWFKHQT-UHFFFAOYSA-N
XLogP2.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 157046290
N-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 157046289
(1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 157046300
N-[3-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 166846831
5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
CID 129205260
N-[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
CID 129224482
N-(2-bromo-4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 81270171
9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 129224389
6-methoxy-N-(4-trimethylsilylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 140774274
N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114942362
N-(4-tert-butylsulfonyl-2-fluorophenyl)acetamide
CID 20680888
ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 10242614

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 170046793) is 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is CCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)Nc1ccc(C(C)(C)O)cc1F.
What is the InChIKey of 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is RSCGOUKCWFKHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-4-29(27,28)15-6-7-16-13(11-15)9-10-23-19(16)20(25)24-18-8-5-14(12-17(18)22)21(2,3)26/h5-8,11-12,19,23,26H,4,9-10H2,1-3H3,(H,24,25).
What are the key properties of 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 170046793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).