N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide

C17H17ClN2O3S — CID 1261961

IUPACN-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-12(21)19-14-5-7-15(8-6-14)24(22,23)20-10-9-16-13(11-20)3-2-4-17(16)18/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyFFVMCCANJWMFDZ-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.05
Rot. Bonds3

About N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide

N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide (PubChem CID 1261961) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
PubChem CID1261961
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC NameN-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-12(21)19-14-5-7-15(8-6-14)24(22,23)20-10-9-16-13(11-20)3-2-4-17(16)18/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyFFVMCCANJWMFDZ-UHFFFAOYSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)phenyl]acetamide
CID 720097
N-[4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]acetamide
CID 749170
(E)-3-(2-chlorophenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 2672927
S-[2-(2-chloro-4-sulfamoyl-anilino)-2-oxo-ethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878163
1-[4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrrolidin-2-one
CID 38893984
(2E)-3-(2-chlorophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 809665
N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide
CID 893536
N-(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1327087
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 1345979
2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1362650
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-methyl-N~1~-(5,6,7,8-tetrahydro-1-naphthalenyl)glycinamide
CID 2215872
N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide
CID 2549763

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide (CID 1261961) is N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)cc1.
What is the InChIKey of N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
The InChIKey is FFVMCCANJWMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-12(21)19-14-5-7-15(8-6-14)24(22,23)20-10-9-16-13(11-20)3-2-4-17(16)18/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide?
N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide has a molecular weight of 364.85 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide is sourced from PubChem (CID 1261961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).