6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C12H18ClN3O4S2 — CID 101195556

IUPAC6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCCCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C12H18ClN3O4S2/c1-2-3-4-5-12-15-9-6-8(13)10(21(14,17)18)7-11(9)22(19,20)16-12/h6-7,12,15-16H,2-5H2,1H3,(H2,14,17,18)
InChIKeyMEWDBOWYCKQYPM-UHFFFAOYSA-N
MW367.88 g/mol
LogP1.60
Rot. Bonds5

About 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 101195556) has the molecular formula C12H18ClN3O4S2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID101195556
Molecular FormulaC12H18ClN3O4S2
Molecular Weight367.88 g/mol
Exact Mass367.04
IUPAC Name6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCCCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C12H18ClN3O4S2/c1-2-3-4-5-12-15-9-6-8(13)10(21(14,17)18)7-11(9)22(19,20)16-12/h6-7,12,15-16H,2-5H2,1H3,(H2,14,17,18)
InChIKeyMEWDBOWYCKQYPM-UHFFFAOYSA-N
XLogP1.60
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 14654570
(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
3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 4534537
6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 134115366
(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)-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
(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
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
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
(3R)-6-chloro-3-(2,3-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 51923138

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 101195556) is 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CCCCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is MEWDBOWYCKQYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4S2/c1-2-3-4-5-12-15-9-6-8(13)10(21(14,17)18)7-11(9)22(19,20)16-12/h6-7,12,15-16H,2-5H2,1H3,(H2,14,17,18).
What are the key properties of 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 367.88 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 101195556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).