(3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C13H20ClN3O4S2 — CID 76970726

IUPAC(3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC[C@H](C)[C@@H](C)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)/t7-,8+,13+/m0/s1
InChIKeyKJLLKLRVCJAFRY-HHURGBBESA-N
MW381.91 g/mol
LogP1.70
Rot. Bonds4

About (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

(3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 76970726) has the molecular formula C13H20ClN3O4S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name(3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID76970726
Molecular FormulaC13H20ClN3O4S2
Molecular Weight381.91 g/mol
Exact Mass381.06
IUPAC Name(3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC[C@H](C)[C@@H](C)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)/t7-,8+,13+/m0/s1
InChIKeyKJLLKLRVCJAFRY-HHURGBBESA-N
XLogP1.70
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 76960355
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
6-chloro-3-(5-hydroxypentyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 59748918
3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 4534537
(3R)-6-chloro-3-(3,4-dichlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 2345714
3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 146270079
6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 134115366
(3R)-6-chloro-3-(2,3-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 51923138
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of (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) is (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CC[C@H](C)[C@@H](C)[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.
What is the InChIKey of (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is KJLLKLRVCJAFRY-HHURGBBESA-N. The full InChI is InChI=1S/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)/t7-,8+,13+/m0/s1.
What are the key properties of (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
(3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 381.91 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-chloro-3-[(2R,3S)-3-methylpentan-2-yl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 76970726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).