5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

C27H22ClFN4O2S — CID 86643797

IUPAC5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1Nc1cc2ccc(F)cc2c2c(Cl)nccc12
InChIInChI=1S/C27H22ClFN4O2S/c1-16-10-17(2)25(36(34,35)32-15-18-4-3-8-30-14-18)13-23(16)33-24-11-19-5-6-20(29)12-22(19)26-21(24)7-9-31-27(26)28/h3-14,32-33H,15H2,1-2H3
InChIKeyBPLWYIHXZNUIDH-UHFFFAOYSA-N
MW521.02 g/mol
LogP6.41
Rot. Bonds6

About 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 86643797) has the molecular formula C27H22ClFN4O2S and a molecular weight of 521.02 g/mol. Its IUPAC name is 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID86643797
Molecular FormulaC27H22ClFN4O2S
Molecular Weight521.02 g/mol
Exact Mass520.11
IUPAC Name5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1Nc1cc2ccc(F)cc2c2c(Cl)nccc12
InChIInChI=1S/C27H22ClFN4O2S/c1-16-10-17(2)25(36(34,35)32-15-18-4-3-8-30-14-18)13-23(16)33-24-11-19-5-6-20(29)12-22(19)26-21(24)7-9-31-27(26)28/h3-14,32-33H,15H2,1-2H3
InChIKeyBPLWYIHXZNUIDH-UHFFFAOYSA-N
XLogP6.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-amino-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 59436024
5-ethoxy-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 977109
5-chloro-2-methoxy-3-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110758481
5-fluoro-2-(methylaminomethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030781
7-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758904
4-chloro-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 26947494
4-ethoxy-2-methyl-5-propan-2-yl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6461722
5-chloro-2-methoxy-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110757909
3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 107325579
2,5-dichloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 660168
5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25226386
N-(pyridin-3-ylmethyl)naphthalene-1-sulfonamide
CID 84549972

Frequently Asked Questions

What is the IUPAC name of 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 86643797) is 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1Nc1cc2ccc(F)cc2c2c(Cl)nccc12.
What is the InChIKey of 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is BPLWYIHXZNUIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O2S/c1-16-10-17(2)25(36(34,35)32-15-18-4-3-8-30-14-18)13-23(16)33-24-11-19-5-6-20(29)12-22(19)26-21(24)7-9-31-27(26)28/h3-14,32-33H,15H2,1-2H3.
What are the key properties of 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 521.02 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-chloro-9-fluorobenzo[h]isoquinolin-5-yl)amino]-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 86643797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).