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

C11H10ClF3N4O6S2 — CID 146451122

IUPACN-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O
InChIInChI=1S/C11H10ClF3N4O6S2/c1-26(22,23)19(27(2,24)25)10-8-6(12)3-4-7(18(20)21)9(8)17(16-10)5-11(13,14)15/h3-4H,5H2,1-2H3
InChIKeyUMYIMDANVNIAOA-UHFFFAOYSA-N
MW450.80 g/mol
LogP1.89
Rot. Bonds5

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

N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 146451122) has the molecular formula C11H10ClF3N4O6S2 and a molecular weight of 450.80 g/mol. Its IUPAC name is N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID146451122
Molecular FormulaC11H10ClF3N4O6S2
Molecular Weight450.80 g/mol
Exact Mass449.97
IUPAC NameN-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O
InChIInChI=1S/C11H10ClF3N4O6S2/c1-26(22,23)19(27(2,24)25)10-8-6(12)3-4-7(18(20)21)9(8)17(16-10)5-11(13,14)15/h3-4H,5H2,1-2H3
InChIKeyUMYIMDANVNIAOA-UHFFFAOYSA-N
XLogP1.89
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 51.89
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'}

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Related Compounds

N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide
CID 146451109
N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
CID 146451142
4-Chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine
CID 146451145
N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide
CID 146451147
N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide
CID 146451157
4-Chloro-7-nitro-1-(2,2,2-trifluoroethyl)-1H-indazol-3-amine
CID 146451167
4-chloro-N-methyl-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine
CID 153545266
1-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-methylsulfonylmethanesulfonamide
CID 153545267
N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]thiohydroxylamine
CID 153545280
4-chloro-N-cyclopropylsulfanyl-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine
CID 153545282
4-chloro-1-(2,2-difluoroethyl)-7-nitro-N,N-bis(sulfanyl)indazol-3-amine
CID 153545291
4-chloro-7-nitro-N,N-bis(sulfanyl)-1-(2,2,2-trifluoroethyl)indazol-3-amine
CID 153548277

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide (CID 146451122) is N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O.
What is the InChIKey of N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is UMYIMDANVNIAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O6S2/c1-26(22,23)19(27(2,24)25)10-8-6(12)3-4-7(18(20)21)9(8)17(16-10)5-11(13,14)15/h3-4H,5H2,1-2H3.
What are the key properties of N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide?
N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 450.80 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 146451122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).