N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide

C10H8ClF3N4O4S — CID 146451142

IUPACN-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C10H8ClF3N4O4S/c1-23(21,22)16-9-7-5(11)2-3-6(18(19)20)8(7)17(15-9)4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyUZRVXBUXCYOAOS-UHFFFAOYSA-N
MW372.71 g/mol
LogP2.53
Rot. Bonds4

About N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide

N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide (PubChem CID 146451142) has the molecular formula C10H8ClF3N4O4S and a molecular weight of 372.71 g/mol. Its IUPAC name is N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
PubChem CID146451142
Molecular FormulaC10H8ClF3N4O4S
Molecular Weight372.71 g/mol
Exact Mass371.99
IUPAC NameN-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C10H8ClF3N4O4S/c1-23(21,22)16-9-7-5(11)2-3-6(18(19)20)8(7)17(15-9)4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyUZRVXBUXCYOAOS-UHFFFAOYSA-N
XLogP2.53
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.71
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?
The IUPAC name of N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide (CID 146451142) is N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?
The InChIKey is UZRVXBUXCYOAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N4O4S/c1-23(21,22)16-9-7-5(11)2-3-6(18(19)20)8(7)17(15-9)4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide?
N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide has a molecular weight of 372.71 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide is sourced from PubChem (CID 146451142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).