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

C18H17ClF2N4O5S — CID 146451125

IUPACN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccc(CN(c2nn(CC(F)F)c3c([N+](=O)[O-])ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C18H17ClF2N4O5S/c1-30-12-5-3-11(4-6-12)9-24(31(2,28)29)18-16-13(19)7-8-14(25(26)27)17(16)23(22-18)10-15(20)21/h3-8,15H,9-10H2,1-2H3
InChIKeyPCMKRLYEGGMIMY-UHFFFAOYSA-N
MW474.87 g/mol
LogP3.84
Rot. Bonds8

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

N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 146451125) has the molecular formula C18H17ClF2N4O5S and a molecular weight of 474.87 g/mol. Its IUPAC name is N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
PubChem CID146451125
Molecular FormulaC18H17ClF2N4O5S
Molecular Weight474.87 g/mol
Exact Mass474.06
IUPAC NameN-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccc(CN(c2nn(CC(F)F)c3c([N+](=O)[O-])ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C18H17ClF2N4O5S/c1-30-12-5-3-11(4-6-12)9-24(31(2,28)29)18-16-13(19)7-8-14(25(26)27)17(16)23(22-18)10-15(20)21/h3-8,15H,9-10H2,1-2H3
InChIKeyPCMKRLYEGGMIMY-UHFFFAOYSA-N
XLogP3.84
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide (CID 146451125) is N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide is COc1ccc(CN(c2nn(CC(F)F)c3c([N+](=O)[O-])ccc(Cl)c23)S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The InChIKey is PCMKRLYEGGMIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O5S/c1-30-12-5-3-11(4-6-12)9-24(31(2,28)29)18-16-13(19)7-8-14(25(26)27)17(16)23(22-18)10-15(20)21/h3-8,15H,9-10H2,1-2H3.
What are the key properties of N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 474.87 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 146451125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).