5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride

C19H15ClFN3O5S — CID 176664703

IUPAC5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride
SMILESO=C(c1ccc(F)c(S(=O)(=O)Cl)c1)c1nn(C2CCCC2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C19H15ClFN3O5S/c20-30(28,29)17-9-11(5-8-15(17)21)19(25)18-14-7-6-13(24(26)27)10-16(14)23(22-18)12-3-1-2-4-12/h5-10,12H,1-4H2
InChIKeyKSYVVAKUKOKKQN-UHFFFAOYSA-N
MW451.86 g/mol
LogP4.36
Rot. Bonds5

About 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride

5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride (PubChem CID 176664703) has the molecular formula C19H15ClFN3O5S and a molecular weight of 451.86 g/mol. Its IUPAC name is 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride
PubChem CID176664703
Molecular FormulaC19H15ClFN3O5S
Molecular Weight451.86 g/mol
Exact Mass451.04
IUPAC Name5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride
SMILESO=C(c1ccc(F)c(S(=O)(=O)Cl)c1)c1nn(C2CCCC2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C19H15ClFN3O5S/c20-30(28,29)17-9-11(5-8-15(17)21)19(25)18-14-7-6-13(24(26)27)10-16(14)23(22-18)12-3-1-2-4-12/h5-10,12H,1-4H2
InChIKeyKSYVVAKUKOKKQN-UHFFFAOYSA-N
XLogP4.36
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-Benzyl-6-nitroindazol-3-yl)-2,2,2-trifluoroethanone
CID 140120664
N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
CID 176664690
[5-(1-Cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite
CID 176664691
N-tert-butyl-3-[3-[3-[3-(tert-butylsulfamoyl)-4-fluorobenzoyl]-6-nitroindazol-1-yl]cyclohexyl]-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-4-fluorobenzenesulfonamide
CID 176664730
N-tert-butyl-5-[1-cyclohexyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664735
N-[1-cyclopentyl-3-[3-(3,3-difluoroazetidin-1-yl)sulfonylbenzoyl]indazol-6-yl]methanesulfonamide
CID 176664739
(3-Bromo-4-fluorophenyl)-(1-cyclopentyl-6-nitroindazol-3-yl)methanone
CID 176664740
(1-Cyclopentyl-6-nitroindazol-3-yl)-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]methanone
CID 176664749
5-(6-amino-1-cyclohexylindazole-3-carbonyl)-N-tert-butyl-2-fluorobenzenesulfonamide
CID 176664750
N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664757
(1-Cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone
CID 176664760
N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664761

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride (CID 176664703) is 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride is O=C(c1ccc(F)c(S(=O)(=O)Cl)c1)c1nn(C2CCCC2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride?
The InChIKey is KSYVVAKUKOKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O5S/c20-30(28,29)17-9-11(5-8-15(17)21)19(25)18-14-7-6-13(24(26)27)10-16(14)23(22-18)12-3-1-2-4-12/h5-10,12H,1-4H2.
What are the key properties of 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride?
5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride has a molecular weight of 451.86 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 176664703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).