6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

C9H13ClN4O4S2 — CID 14654570

IUPAC6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESCNCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C9H13ClN4O4S2/c1-12-4-9-13-6-2-5(10)7(19(11,15)16)3-8(6)20(17,18)14-9/h2-3,9,12-14H,4H2,1H3,(H2,11,15,16)
InChIKeyMSFATFHBURBGJV-UHFFFAOYSA-N
MW340.81 g/mol
LogP-0.76
Rot. Bonds3

About 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 14654570) has the molecular formula C9H13ClN4O4S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID14654570
Molecular FormulaC9H13ClN4O4S2
Molecular Weight340.81 g/mol
Exact Mass340.01
IUPAC Name6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESCNCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C9H13ClN4O4S2/c1-12-4-9-13-6-2-5(10)7(19(11,15)16)3-8(6)20(17,18)14-9/h2-3,9,12-14H,4H2,1H3,(H2,11,15,16)
InChIKeyMSFATFHBURBGJV-UHFFFAOYSA-N
XLogP-0.76
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide with MolForge

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Related Compounds

6-chloro-1,1-dioxo-3-pentyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 101195556
6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 59748918
(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
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
6-chloro-3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 25040148
6-chloro-4'-(methylamino)-1,1-dioxospiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,1'-cyclohexane]-7-sulfonamide;hydrochloride
CID 23337796

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (CID 14654570) is 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is CNCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is MSFATFHBURBGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O4S2/c1-12-4-9-13-6-2-5(10)7(19(11,15)16)3-8(6)20(17,18)14-9/h2-3,9,12-14H,4H2,1H3,(H2,11,15,16).
What are the key properties of 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 340.81 g/mol, XLogP of -0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 14654570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).