3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide

C26H32ClN3O6S3 — CID 90787110

IUPAC3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)CCCCl)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C26H32ClN3O6S3/c1-25(2,3)10-11-26(4)18-9-6-5-8-17(18)20(31)19(22(26)32)23-29-24-21(39(35,36)30-23)16(15-37-24)14-28-38(33,34)13-7-12-27/h5-6,8-9,15,19,28H,7,10-14H2,1-4H3,(H,29,30)/t19?,26-/m1/s1
InChIKeyKTKYGIATXAWOPT-COTLDPOVSA-N
MW614.21 g/mol
LogP4.47
Rot. Bonds9

About 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide

3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide (PubChem CID 90787110) has the molecular formula C26H32ClN3O6S3 and a molecular weight of 614.21 g/mol. Its IUPAC name is 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide
PubChem CID90787110
Molecular FormulaC26H32ClN3O6S3
Molecular Weight614.21 g/mol
Exact Mass613.11
IUPAC Name3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)CCCCl)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C26H32ClN3O6S3/c1-25(2,3)10-11-26(4)18-9-6-5-8-17(18)20(31)19(22(26)32)23-29-24-21(39(35,36)30-23)16(15-37-24)14-28-38(33,34)13-7-12-27/h5-6,8-9,15,19,28H,7,10-14H2,1-4H3,(H,29,30)/t19?,26-/m1/s1
InChIKeyKTKYGIATXAWOPT-COTLDPOVSA-N
XLogP4.47
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.21
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide (CID 90787110) is 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide is CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)CCCCl)csc3N2)C(=O)c2ccccc21.
What is the InChIKey of 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide?
The InChIKey is KTKYGIATXAWOPT-COTLDPOVSA-N. The full InChI is InChI=1S/C26H32ClN3O6S3/c1-25(2,3)10-11-26(4)18-9-6-5-8-17(18)20(31)19(22(26)32)23-29-24-21(39(35,36)30-23)16(15-37-24)14-28-38(33,34)13-7-12-27/h5-6,8-9,15,19,28H,7,10-14H2,1-4H3,(H,29,30)/t19?,26-/m1/s1.
What are the key properties of 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide?
3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide has a molecular weight of 614.21 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 90787110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).