N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide

C12H14ClFN4O5S2 — CID 156717547

IUPACN-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide
SMILESCS(=O)N(c1nn(CCCF)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O
InChIInChI=1S/C12H14ClFN4O5S2/c1-24(21)18(25(2,22)23)12-10-8(13)4-5-9(17(19)20)11(10)16(15-12)7-3-6-14/h4-5H,3,6-7H2,1-2H3
InChIKeyOAHIYJKFZCPTNQ-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.02
Rot. Bonds7

About N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide

N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide (PubChem CID 156717547) has the molecular formula C12H14ClFN4O5S2 and a molecular weight of 412.85 g/mol. Its IUPAC name is N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide
PubChem CID156717547
Molecular FormulaC12H14ClFN4O5S2
Molecular Weight412.85 g/mol
Exact Mass412.01
IUPAC NameN-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide
SMILESCS(=O)N(c1nn(CCCF)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O
InChIInChI=1S/C12H14ClFN4O5S2/c1-24(21)18(25(2,22)23)12-10-8(13)4-5-9(17(19)20)11(10)16(15-12)7-3-6-14/h4-5H,3,6-7H2,1-2H3
InChIKeyOAHIYJKFZCPTNQ-UHFFFAOYSA-N
XLogP2.02
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.02
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'}

Analyze N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide 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-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide?
The IUPAC name of N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide (CID 156717547) is N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide is CS(=O)N(c1nn(CCCF)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O.
What is the InChIKey of N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide?
The InChIKey is OAHIYJKFZCPTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O5S2/c1-24(21)18(25(2,22)23)12-10-8(13)4-5-9(17(19)20)11(10)16(15-12)7-3-6-14/h4-5H,3,6-7H2,1-2H3.
What are the key properties of N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide?
N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide has a molecular weight of 412.85 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(3-fluoropropyl)-7-nitroindazol-3-yl]-N-methylsulfinylmethanesulfonamide is sourced from PubChem (CID 156717547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).