N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide

C15H21BClN3O3S — CID 144668105

IUPACN-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide
SMILESCn1nc(NS(C)=O)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C15H21BClN3O3S/c1-14(2)15(3,4)23-16(22-14)9-7-8-10(17)11-12(9)20(5)18-13(11)19-24(6)21/h7-8H,1-6H3,(H,18,19)
InChIKeyJBXNCXKDAOWIIY-UHFFFAOYSA-N
MW369.68 g/mol
LogP2.23
Rot. Bonds3

About N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide

N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide (PubChem CID 144668105) has the molecular formula C15H21BClN3O3S and a molecular weight of 369.68 g/mol. Its IUPAC name is N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide
PubChem CID144668105
Molecular FormulaC15H21BClN3O3S
Molecular Weight369.68 g/mol
Exact Mass369.11
IUPAC NameN-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide
SMILESCn1nc(NS(C)=O)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C15H21BClN3O3S/c1-14(2)15(3,4)23-16(22-14)9-7-8-10(17)11-12(9)20(5)18-13(11)19-24(6)21/h7-8H,1-6H3,(H,18,19)
InChIKeyJBXNCXKDAOWIIY-UHFFFAOYSA-N
XLogP2.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.68
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,3,4-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 123371844
4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
CID 153321487
2-(4-chloro-2-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134128675
2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 164876482
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide
CID 142466198
N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane
CID 163449885
N-(7-bromo-4-chloro-1-methylindazol-3-yl)methanesulfonamide
CID 135371342
2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142519018
6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 159370190
1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142557074
N,1-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
CID 77231420
[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
CID 68670616

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide?
The IUPAC name of N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide (CID 144668105) is N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide.
What is the SMILES notation for N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide?
The canonical SMILES for N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide is Cn1nc(NS(C)=O)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide?
The InChIKey is JBXNCXKDAOWIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BClN3O3S/c1-14(2)15(3,4)23-16(22-14)9-7-8-10(17)11-12(9)20(5)18-13(11)19-24(6)21/h7-8H,1-6H3,(H,18,19).
What are the key properties of N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide?
N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide has a molecular weight of 369.68 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide is sourced from PubChem (CID 144668105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).