3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C19H22F3N3O4S2 — CID 91753795

IUPAC3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCN1c2cc(C(F)(F)F)c(S(=O)(=O)N(C)C)cc2S(=O)(=O)N(C)C1Cc1ccccc1
InChIInChI=1S/C19H22F3N3O4S2/c1-23(2)30(26,27)16-12-17-15(11-14(16)19(20,21)22)24(3)18(25(4)31(17,28)29)10-13-8-6-5-7-9-13/h5-9,11-12,18H,10H2,1-4H3
InChIKeyXSDWNVYNCXVBRH-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.59
Rot. Bonds4

About 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide

3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 91753795) has the molecular formula C19H22F3N3O4S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID91753795
Molecular FormulaC19H22F3N3O4S2
Molecular Weight477.53 g/mol
Exact Mass477.10
IUPAC Name3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCN1c2cc(C(F)(F)F)c(S(=O)(=O)N(C)C)cc2S(=O)(=O)N(C)C1Cc1ccccc1
InChIInChI=1S/C19H22F3N3O4S2/c1-23(2)30(26,27)16-12-17-15(11-14(16)19(20,21)22)24(3)18(25(4)31(17,28)29)10-13-8-6-5-7-9-13/h5-9,11-12,18H,10H2,1-4H3
InChIKeyXSDWNVYNCXVBRH-UHFFFAOYSA-N
XLogP2.59
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide with MolForge

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Related Compounds

Bendroflumethiazide
CID 2315
Hydroflumethiazide
CID 3647
Penflutizide
CID 4726
6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide)
CID 134828072
(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 44129629
2,3-Dimethyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 44450268
4-[1,1-Dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
CID 164612979
(S)-Bendroflumethiazide
CID 6604206
Bendroflumetazide
CID 44568930
Bendroflumethiazide, (R)-
CID 9845085
3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide
CID 54470973
4-(3,5-difluorobenzyl)-2-(3-ethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 46507331

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 91753795) is 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CN1c2cc(C(F)(F)F)c(S(=O)(=O)N(C)C)cc2S(=O)(=O)N(C)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is XSDWNVYNCXVBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4S2/c1-23(2)30(26,27)16-12-17-15(11-14(16)19(20,21)22)24(3)18(25(4)31(17,28)29)10-13-8-6-5-7-9-13/h5-9,11-12,18H,10H2,1-4H3.
What are the key properties of 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 477.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N,N,2,4-tetramethyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 91753795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).