N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C16H21F3N2O4S — CID 70744204

IUPACN-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(O)CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C16H21F3N2O4S/c1-11(22)4-6-20-26(24,25)14-3-2-12-5-7-21(10-13(12)8-14)15(23)9-16(17,18)19/h2-3,8,11,20,22H,4-7,9-10H2,1H3
InChIKeyUHDYPFZDLSVHOH-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.57
Rot. Bonds6

About N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70744204) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70744204
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC NameN-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(O)CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C16H21F3N2O4S/c1-11(22)4-6-20-26(24,25)14-3-2-12-5-7-21(10-13(12)8-14)15(23)9-16(17,18)19/h2-3,8,11,20,22H,4-7,9-10H2,1H3
InChIKeyUHDYPFZDLSVHOH-UHFFFAOYSA-N
XLogP1.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3811520
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 35811464
2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70706891
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
5-[5-(3-methylbutylsulfamoyl)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
CID 20858685
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70744204) is N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(O)CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CC(F)(F)F)CC2.
What is the InChIKey of N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is UHDYPFZDLSVHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-11(22)4-6-20-26(24,25)14-3-2-12-5-7-21(10-13(12)8-14)15(23)9-16(17,18)19/h2-3,8,11,20,22H,4-7,9-10H2,1H3.
What are the key properties of N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 394.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70744204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).