N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide

C13H14ClN3O3S — CID 103119724

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CS(=O)(=O)CC2Cl)c2ccccc21
InChIInChI=1S/C13H14ClN3O3S/c1-17-11-5-3-2-4-8(11)12(16-17)13(18)15-10-7-21(19,20)6-9(10)14/h2-5,9-10H,6-7H2,1H3,(H,15,18)
InChIKeyIARQKVSCLKNYEK-UHFFFAOYSA-N
MW327.79 g/mol
LogP0.71
Rot. Bonds2

About N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide (PubChem CID 103119724) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide
PubChem CID103119724
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CS(=O)(=O)CC2Cl)c2ccccc21
InChIInChI=1S/C13H14ClN3O3S/c1-17-11-5-3-2-4-8(11)12(16-17)13(18)15-10-7-21(19,20)6-9(10)14/h2-5,9-10H,6-7H2,1H3,(H,15,18)
InChIKeyIARQKVSCLKNYEK-UHFFFAOYSA-N
XLogP0.71
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminocyclopropyl)-1-methylindazole-3-carboxamide
CID 103120569
N-(2-hydroxycyclohexyl)-1-methylindazole-3-carboxamide
CID 103120150
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methylindazole-3-carboxamide
CID 103120378
1-methyl-N-(4-methylpyrrolidin-3-yl)indazole-3-carboxamide
CID 103117381
N-(2-bromo-4-methylidenecyclohexyl)-1-methylindazole-3-carboxamide
CID 91413748
1-methyl-N-(4-oxocyclohexyl)indazole-3-carboxamide
CID 103118179
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
CID 113290267
N-[(4-chlorocyclohexyl)methyl]-1-methylindazole-3-carboxamide
CID 106133570
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-1-methylindazole-3-carboxamide
CID 121413863
N-(2-chloroethyl)-1-methylindazole-3-carboxamide
CID 103119713
1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;hydrochloride
CID 6918003
2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
CID 101096898

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide (CID 103119724) is N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide is Cn1nc(C(=O)NC2CS(=O)(=O)CC2Cl)c2ccccc21.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide?
The InChIKey is IARQKVSCLKNYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-17-11-5-3-2-4-8(11)12(16-17)13(18)15-10-7-21(19,20)6-9(10)14/h2-5,9-10H,6-7H2,1H3,(H,15,18).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide has a molecular weight of 327.79 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylindazole-3-carboxamide is sourced from PubChem (CID 103119724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).