6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C16H18ClN3O5S3 — CID 134115366

IUPAC6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCOc1ccc(CSCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1
InChIInChI=1S/C16H18ClN3O5S3/c1-25-11-4-2-10(3-5-11)8-26-9-16-19-13-6-12(17)14(27(18,21)22)7-15(13)28(23,24)20-16/h2-7,16,19-20H,8-9H2,1H3,(H2,18,21,22)
InChIKeyAQRYYVYIJQYDAR-UHFFFAOYSA-N
MW463.99 g/mol
LogP1.96
Rot. Bonds6

About 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 134115366) has the molecular formula C16H18ClN3O5S3 and a molecular weight of 463.99 g/mol. Its IUPAC name is 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID134115366
Molecular FormulaC16H18ClN3O5S3
Molecular Weight463.99 g/mol
Exact Mass463.01
IUPAC Name6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCOc1ccc(CSCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1
InChIInChI=1S/C16H18ClN3O5S3/c1-25-11-4-2-10(3-5-11)8-26-9-16-19-13-6-12(17)14(27(18,21)22)7-15(13)28(23,24)20-16/h2-7,16,19-20H,8-9H2,1H3,(H2,18,21,22)
InChIKeyAQRYYVYIJQYDAR-UHFFFAOYSA-N
XLogP1.96
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide with MolForge

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Related Compounds

6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 59748918
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 56843069
(3R)-6-chloro-3-(2,3-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 51923138
(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 76960355
(3R)-6-chloro-3-(3,4-dichlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 2345714
(2S,4S)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 88702241
3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 4202154
(4-methoxyphenyl)methylsulfanylmethanesulfonamide
CID 14460406
(1R,2R,4R)-4-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57257253
bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate
CID 139198669
3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 2910
(3S)-3-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 98047042

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 134115366) is 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is COc1ccc(CSCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1.
What is the InChIKey of 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is AQRYYVYIJQYDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5S3/c1-25-11-4-2-10(3-5-11)8-26-9-16-19-13-6-12(17)14(27(18,21)22)7-15(13)28(23,24)20-16/h2-7,16,19-20H,8-9H2,1H3,(H2,18,21,22).
What are the key properties of 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 463.99 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 134115366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).