N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide

C32H27ClN4O4S2 — CID 158795541

IUPACN-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(Cl)nccc3c2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C16H13ClN2O2S.C16H14N2O2S/c1-11-2-5-14(6-3-11)22(20,21)19-13-4-7-15-12(10-13)8-9-18-16(15)17;1-12-2-6-16(7-3-12)21(19,20)18-15-5-4-14-11-17-9-8-13(14)10-15/h2-10,19H,1H3;2-11,18H,1H3
InChIKeyISUXROCRKJLQCW-UHFFFAOYSA-N
MW631.18 g/mol
LogP7.34
Rot. Bonds6

About N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide

N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide (PubChem CID 158795541) has the molecular formula C32H27ClN4O4S2 and a molecular weight of 631.18 g/mol. Its IUPAC name is N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide
PubChem CID158795541
Molecular FormulaC32H27ClN4O4S2
Molecular Weight631.18 g/mol
Exact Mass630.12
IUPAC NameN-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(Cl)nccc3c2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C16H13ClN2O2S.C16H14N2O2S/c1-11-2-5-14(6-3-11)22(20,21)19-13-4-7-15-12(10-13)8-9-18-16(15)17;1-12-2-6-16(7-3-12)21(19,20)18-15-5-4-14-11-17-9-8-13(14)10-15/h2-10,19H,1H3;2-11,18H,1H3
InChIKeyISUXROCRKJLQCW-UHFFFAOYSA-N
XLogP7.34
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.18
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide (CID 158795541) is N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(Cl)nccc3c2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide?
The InChIKey is ISUXROCRKJLQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S.C16H14N2O2S/c1-11-2-5-14(6-3-11)22(20,21)19-13-4-7-15-12(10-13)8-9-18-16(15)17;1-12-2-6-16(7-3-12)21(19,20)18-15-5-4-14-11-17-9-8-13(14)10-15/h2-10,19H,1H3;2-11,18H,1H3.
What are the key properties of N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide?
N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide has a molecular weight of 631.18 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide;N-isoquinolin-6-yl-4-methylbenzenesulfonamide is sourced from PubChem (CID 158795541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).