N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C12H16ClN7O4S — CID 166960864

IUPACN-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCn1nnc2c(C(=O)NC3CC(Cl)CC(S(N)(=O)=O)C3)ncn2c1=O
InChIInChI=1S/C12H16ClN7O4S/c1-19-12(22)20-5-15-9(10(20)17-18-19)11(21)16-7-2-6(13)3-8(4-7)25(14,23)24/h5-8H,2-4H2,1H3,(H,16,21)(H2,14,23,24)
InChIKeyOCHRRDKLKRZJGZ-UHFFFAOYSA-N
MW389.83 g/mol
LogP-1.63
Rot. Bonds3

About N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 166960864) has the molecular formula C12H16ClN7O4S and a molecular weight of 389.83 g/mol. Its IUPAC name is N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID166960864
Molecular FormulaC12H16ClN7O4S
Molecular Weight389.83 g/mol
Exact Mass389.07
IUPAC NameN-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCn1nnc2c(C(=O)NC3CC(Cl)CC(S(N)(=O)=O)C3)ncn2c1=O
InChIInChI=1S/C12H16ClN7O4S/c1-19-12(22)20-5-15-9(10(20)17-18-19)11(21)16-7-2-6(13)3-8(4-7)25(14,23)24/h5-8H,2-4H2,1H3,(H,16,21)(H2,14,23,24)
InChIKeyOCHRRDKLKRZJGZ-UHFFFAOYSA-N
XLogP-1.63
TPSA154.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 166960864) is N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is Cn1nnc2c(C(=O)NC3CC(Cl)CC(S(N)(=O)=O)C3)ncn2c1=O.
What is the InChIKey of N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is OCHRRDKLKRZJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN7O4S/c1-19-12(22)20-5-15-9(10(20)17-18-19)11(21)16-7-2-6(13)3-8(4-7)25(14,23)24/h5-8H,2-4H2,1H3,(H,16,21)(H2,14,23,24).
What are the key properties of N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 389.83 g/mol, XLogP of -1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 166960864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).