6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C12H18ClN3O5S2 — CID 59748918

IUPAC6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CCCCCO)NS2(=O)=O
InChIInChI=1S/C12H18ClN3O5S2/c13-8-6-9-11(7-10(8)22(14,18)19)23(20,21)16-12(15-9)4-2-1-3-5-17/h6-7,12,15-17H,1-5H2,(H2,14,18,19)
InChIKeyOQFZKTHHWAQZCU-UHFFFAOYSA-N
MW383.88 g/mol
LogP0.57
Rot. Bonds6

About 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 59748918) has the molecular formula C12H18ClN3O5S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID59748918
Molecular FormulaC12H18ClN3O5S2
Molecular Weight383.88 g/mol
Exact Mass383.04
IUPAC Name6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CCCCCO)NS2(=O)=O
InChIInChI=1S/C12H18ClN3O5S2/c13-8-6-9-11(7-10(8)22(14,18)19)23(20,21)16-12(15-9)4-2-1-3-5-17/h6-7,12,15-17H,1-5H2,(H2,14,18,19)
InChIKeyOQFZKTHHWAQZCU-UHFFFAOYSA-N
XLogP0.57
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(methylaminomethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 14654570
3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 4534537
(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
(3R)-6-chloro-3-(3,4-dichlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 2345714
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
(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
1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 154184332

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 59748918) is 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1Cl)NC(CCCCCO)NS2(=O)=O.
What is the InChIKey of 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is OQFZKTHHWAQZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O5S2/c13-8-6-9-11(7-10(8)22(14,18)19)23(20,21)16-12(15-9)4-2-1-3-5-17/h6-7,12,15-17H,1-5H2,(H2,14,18,19).
What are the key properties of 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 383.88 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 59748918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).