N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide

C11H11ClF2N4O6S2 — CID 146451157

IUPACN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O
InChIInChI=1S/C11H11ClF2N4O6S2/c1-25(21,22)18(26(2,23)24)11-9-6(12)3-4-7(17(19)20)10(9)16(15-11)5-8(13)14/h3-4,8H,5H2,1-2H3
InChIKeyUXLFQONUWBTLSQ-UHFFFAOYSA-N
MW432.81 g/mol
LogP1.59
Rot. Bonds6

About N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide

N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 146451157) has the molecular formula C11H11ClF2N4O6S2 and a molecular weight of 432.81 g/mol. Its IUPAC name is N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID146451157
Molecular FormulaC11H11ClF2N4O6S2
Molecular Weight432.81 g/mol
Exact Mass431.98
IUPAC NameN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O
InChIInChI=1S/C11H11ClF2N4O6S2/c1-25(21,22)18(26(2,23)24)11-9-6(12)3-4-7(17(19)20)10(9)16(15-11)5-8(13)14/h3-4,8H,5H2,1-2H3
InChIKeyUXLFQONUWBTLSQ-UHFFFAOYSA-N
XLogP1.59
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.81
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide (CID 146451157) is N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O.
What is the InChIKey of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is UXLFQONUWBTLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O6S2/c1-25(21,22)18(26(2,23)24)11-9-6(12)3-4-7(17(19)20)10(9)16(15-11)5-8(13)14/h3-4,8H,5H2,1-2H3.
What are the key properties of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide?
N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 432.81 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 146451157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).