N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide

C16H13ClN2O2S — CID 87522036

IUPACN-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(Cl)c1ccc2cnccc2c1
InChIInChI=1S/C16H13ClN2O2S/c17-19(22(20,21)12-13-4-2-1-3-5-13)16-7-6-15-11-18-9-8-14(15)10-16/h1-11H,12H2
InChIKeyVYZOGQJLUMXKBH-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.72
Rot. Bonds4

About N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide

N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide (PubChem CID 87522036) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide
PubChem CID87522036
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC NameN-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(Cl)c1ccc2cnccc2c1
InChIInChI=1S/C16H13ClN2O2S/c17-19(22(20,21)12-13-4-2-1-3-5-13)16-7-6-15-11-18-9-8-14(15)10-16/h1-11H,12H2
InChIKeyVYZOGQJLUMXKBH-UHFFFAOYSA-N
XLogP3.72
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide?
The IUPAC name of N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide (CID 87522036) is N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide?
The canonical SMILES for N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)N(Cl)c1ccc2cnccc2c1.
What is the InChIKey of N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide?
The InChIKey is VYZOGQJLUMXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-19(22(20,21)12-13-4-2-1-3-5-13)16-7-6-15-11-18-9-8-14(15)10-16/h1-11H,12H2.
What are the key properties of N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide?
N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide has a molecular weight of 332.81 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide is sourced from PubChem (CID 87522036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).