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

C12H11ClF2N4O4S — CID 146451147

IUPACN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12
InChIInChI=1S/C12H11ClF2N4O4S/c13-7-3-4-8(19(20)21)11-10(7)12(16-18(11)5-9(14)15)17-24(22,23)6-1-2-6/h3-4,6,9H,1-2,5H2,(H,16,17)
InChIKeyBTQCYIMPHCTVCC-UHFFFAOYSA-N
MW380.76 g/mol
LogP2.77
Rot. Bonds6

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

N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide (PubChem CID 146451147) has the molecular formula C12H11ClF2N4O4S and a molecular weight of 380.76 g/mol. Its IUPAC name is N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide
PubChem CID146451147
Molecular FormulaC12H11ClF2N4O4S
Molecular Weight380.76 g/mol
Exact Mass380.02
IUPAC NameN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12
InChIInChI=1S/C12H11ClF2N4O4S/c13-7-3-4-8(19(20)21)11-10(7)12(16-18(11)5-9(14)15)17-24(22,23)6-1-2-6/h3-4,6,9H,1-2,5H2,(H,16,17)
InChIKeyBTQCYIMPHCTVCC-UHFFFAOYSA-N
XLogP2.77
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 52.77
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]cyclopropanesulfonamide?
The IUPAC name of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide (CID 146451147) is N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide is O=[N+]([O-])c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12.
What is the InChIKey of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide?
The InChIKey is BTQCYIMPHCTVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4O4S/c13-7-3-4-8(19(20)21)11-10(7)12(16-18(11)5-9(14)15)17-24(22,23)6-1-2-6/h3-4,6,9H,1-2,5H2,(H,16,17).
What are the key properties of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide?
N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]cyclopropanesulfonamide has a molecular weight of 380.76 g/mol, XLogP of 2.77, 6 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]cyclopropanesulfonamide is sourced from PubChem (CID 146451147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).