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

C10H9ClF2N4O4S — CID 146451109

IUPACN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C10H9ClF2N4O4S/c1-22(20,21)15-10-8-5(11)2-3-6(17(18)19)9(8)16(14-10)4-7(12)13/h2-3,7H,4H2,1H3,(H,14,15)
InChIKeyBNBJJEJNKSLOAO-UHFFFAOYSA-N
MW354.72 g/mol
LogP2.23
Rot. Bonds5

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

N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide (PubChem CID 146451109) has the molecular formula C10H9ClF2N4O4S and a molecular weight of 354.72 g/mol. Its IUPAC name is N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide
PubChem CID146451109
Molecular FormulaC10H9ClF2N4O4S
Molecular Weight354.72 g/mol
Exact Mass354.00
IUPAC NameN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C10H9ClF2N4O4S/c1-22(20,21)15-10-8-5(11)2-3-6(17(18)19)9(8)16(14-10)4-7(12)13/h2-3,7H,4H2,1H3,(H,14,15)
InChIKeyBNBJJEJNKSLOAO-UHFFFAOYSA-N
XLogP2.23
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 52.23
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-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide?
The IUPAC name of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide (CID 146451109) is N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide?
The InChIKey is BNBJJEJNKSLOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N4O4S/c1-22(20,21)15-10-8-5(11)2-3-6(17(18)19)9(8)16(14-10)4-7(12)13/h2-3,7H,4H2,1H3,(H,14,15).
What are the key properties of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide?
N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide has a molecular weight of 354.72 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 146451109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).