N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide

C15H15ClN2O2S — CID 88721580

IUPACN-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cl)c1ccc2c(c1)CNCC2
InChIInChI=1S/C15H15ClN2O2S/c16-18(21(19,20)15-4-2-1-3-5-15)14-7-6-12-8-9-17-11-13(12)10-14/h1-7,10,17H,8-9,11H2
InChIKeyXHNSSAYNQVDZTF-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.68
Rot. Bonds3

About N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide

N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide (PubChem CID 88721580) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
PubChem CID88721580
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC NameN-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cl)c1ccc2c(c1)CNCC2
InChIInChI=1S/C15H15ClN2O2S/c16-18(21(19,20)15-4-2-1-3-5-15)14-7-6-12-8-9-17-11-13(12)10-14/h1-7,10,17H,8-9,11H2
InChIKeyXHNSSAYNQVDZTF-UHFFFAOYSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide (CID 88721580) is N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cl)c1ccc2c(c1)CNCC2.
What is the InChIKey of N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The InChIKey is XHNSSAYNQVDZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c16-18(21(19,20)15-4-2-1-3-5-15)14-7-6-12-8-9-17-11-13(12)10-14/h1-7,10,17H,8-9,11H2.
What are the key properties of N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide has a molecular weight of 322.82 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 88721580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).