methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate

C10H12ClN3O6S2 — CID 76961747

IUPACmethyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate
SMILESCOC(=O)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1C
InChIInChI=1S/C10H12ClN3O6S2/c1-14-9(10(15)20-2)13-6-3-5(11)7(21(12,16)17)4-8(6)22(14,18)19/h3-4,9,13H,1-2H3,(H2,12,16,17)/t9-/m1/s1
InChIKeyPFRBORHNFYMVOA-SECBINFHSA-N
MW369.81 g/mol
LogP-0.47
Rot. Bonds2

About methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate

methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate (PubChem CID 76961747) has the molecular formula C10H12ClN3O6S2 and a molecular weight of 369.81 g/mol. Its IUPAC name is methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate
PubChem CID76961747
Molecular FormulaC10H12ClN3O6S2
Molecular Weight369.81 g/mol
Exact Mass368.99
IUPAC Namemethyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate
SMILESCOC(=O)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1C
InChIInChI=1S/C10H12ClN3O6S2/c1-14-9(10(15)20-2)13-6-3-5(11)7(21(12,16)17)4-8(6)22(14,18)19/h3-4,9,13H,1-2H3,(H2,12,16,17)/t9-/m1/s1
InChIKeyPFRBORHNFYMVOA-SECBINFHSA-N
XLogP-0.47
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 14654570
6-chloro-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 59748949
(3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 76970726
6-chloro-2-(3-hydroxy-2-oxopropyl)-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 143284970
6-chloro-4'-(methylamino)-1,1-dioxospiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,1'-cyclohexane]-7-sulfonamide;hydrochloride
CID 23337796
6-chloro-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 160506826
6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 101195556
(3R)-6-chloro-3-(2,3-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 51923138
6-chloro-3-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 91576307
3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 4534537
6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 59748918
(3R)-6-chloro-3-(3,4-dichlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 2345714

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate?
The IUPAC name of methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate (CID 76961747) is methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate.
What is the SMILES notation for methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate?
The canonical SMILES for methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate is COC(=O)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1C.
What is the InChIKey of methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate?
The InChIKey is PFRBORHNFYMVOA-SECBINFHSA-N. The full InChI is InChI=1S/C10H12ClN3O6S2/c1-14-9(10(15)20-2)13-6-3-5(11)7(21(12,16)17)4-8(6)22(14,18)19/h3-4,9,13H,1-2H3,(H2,12,16,17)/t9-/m1/s1.
What are the key properties of methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate?
methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate has a molecular weight of 369.81 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6-chloro-2-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylate is sourced from PubChem (CID 76961747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).