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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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).