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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

C22H24FN3O6S3 — CID 135476613

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[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
SMILESCC(C)CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(NS(C)(=O)=O)csc3N2)=C(O)c2cc(F)ccc21
InChIInChI=1S/C22H24FN3O6S3/c1-11(2)7-8-22(3)14-6-5-12(23)9-13(14)17(27)16(19(22)28)20-24-21-18(35(31,32)26-20)15(10-33-21)25-34(4,29)30/h5-6,9-11,25,27H,7-8H2,1-4H3,(H,24,26)/t22-/m0/s1
InChIKeyVISHQFWBZXXERM-QFIPXVFZSA-N
MW541.65 g/mol
LogP4.02
Rot. Bonds6

About 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

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 (PubChem CID 135476613) has the molecular formula C22H24FN3O6S3 and a molecular weight of 541.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135476613
Molecular FormulaC22H24FN3O6S3
Molecular Weight541.65 g/mol
Exact Mass541.08
IUPAC NameN-[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
SMILESCC(C)CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(NS(C)(=O)=O)csc3N2)=C(O)c2cc(F)ccc21
InChIInChI=1S/C22H24FN3O6S3/c1-11(2)7-8-22(3)14-6-5-12(23)9-13(14)17(27)16(19(22)28)20-24-21-18(35(31,32)26-20)15(10-33-21)25-34(4,29)30/h5-6,9-11,25,27H,7-8H2,1-4H3,(H,24,26)/t22-/m0/s1
InChIKeyVISHQFWBZXXERM-QFIPXVFZSA-N
XLogP4.02
TPSA142.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(NS(C)(=O)=O)csc3N2)=C(O)c2cc(F)ccc21.
What is the InChIKey of 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?
The InChIKey is VISHQFWBZXXERM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24FN3O6S3/c1-11(2)7-8-22(3)14-6-5-12(23)9-13(14)17(27)16(19(22)28)20-24-21-18(35(31,32)26-20)15(10-33-21)25-34(4,29)30/h5-6,9-11,25,27H,7-8H2,1-4H3,(H,24,26)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 541.65 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135476613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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