N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

C23H27N3O6S3 — CID 135903309

IUPACN-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C23H27N3O6S3/c1-13(2)9-10-23(3)16-8-6-5-7-15(16)18(27)17(20(23)28)21-25-22-19(35(31,32)26-21)14(12-33-22)11-24-34(4,29)30/h5-8,12-13,24,27H,9-11H2,1-4H3,(H,25,26)/t23-/m1/s1
InChIKeyKOARDFXVKLUZHQ-HSZRJFAPSA-N
MW537.69 g/mol
LogP3.56
Rot. Bonds7

About N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 135903309) has the molecular formula C23H27N3O6S3 and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
PubChem CID135903309
Molecular FormulaC23H27N3O6S3
Molecular Weight537.69 g/mol
Exact Mass537.11
IUPAC NameN-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C23H27N3O6S3/c1-13(2)9-10-23(3)16-8-6-5-7-15(16)18(27)17(20(23)28)21-25-22-19(35(31,32)26-21)14(12-33-22)11-24-34(4,29)30/h5-8,12-13,24,27H,9-11H2,1-4H3,(H,25,26)/t23-/m1/s1
InChIKeyKOARDFXVKLUZHQ-HSZRJFAPSA-N
XLogP3.56
TPSA142.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[(4S)-7-fluoro-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methanesulfonamide
CID 135476613
N-[[3-[(4S)-4-(3,3-dimethylbutyl)-7-fluoro-1-hydroxy-4-methyl-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135508534
sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate
CID 68874019
4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione
CID 91065093
(4R)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
CID 91405119
(4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
CID 91566754
1,1-dibutyl-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxido-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2(1H)-naphthalenone
CID 135409612
1,1-dibutyl-4-hydroxy-3-{7-[(methoxymethoxy)methyl]-1,1-dioxido-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl}-2(1H)-naphthalenone
CID 135507557
(1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
CID 135903308
(1R)-4-hydroxy-3-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one
CID 135903310
(1R)-1-(3,3-dimethylbutyl)-4-hydroxy-3-{7-[(methoxymethoxy)methyl]-1,1-dioxido-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl}-1-methylnaphthalen-2(1H)-one
CID 135903311
(1R)-3-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
CID 135903314

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 135903309) is N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)=C(O)c2ccccc21.
What is the InChIKey of N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The InChIKey is KOARDFXVKLUZHQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27N3O6S3/c1-13(2)9-10-23(3)16-8-6-5-7-15(16)18(27)17(20(23)28)21-25-22-19(35(31,32)26-21)14(12-33-22)11-24-34(4,29)30/h5-8,12-13,24,27H,9-11H2,1-4H3,(H,25,26)/t23-/m1/s1.
What are the key properties of N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 537.69 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 135903309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).