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

C24H28FN3O6S3 — CID 135508534

IUPACN-[[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
SMILESCC(C)(C)CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)=C(O)c2cc(F)ccc21
InChIInChI=1S/C24H28FN3O6S3/c1-23(2,3)8-9-24(4)16-7-6-14(25)10-15(16)18(29)17(20(24)30)21-27-22-19(37(33,34)28-21)13(12-35-22)11-26-36(5,31)32/h6-7,10,12,26,29H,8-9,11H2,1-5H3,(H,27,28)/t24-/m0/s1
InChIKeyVBZMJWYAQOUHHE-DEOSSOPVSA-N
MW569.70 g/mol
LogP4.09
Rot. Bonds6

About 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

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 (PubChem CID 135508534) has the molecular formula C24H28FN3O6S3 and a molecular weight of 569.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID135508534
Molecular FormulaC24H28FN3O6S3
Molecular Weight569.70 g/mol
Exact Mass569.11
IUPAC NameN-[[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
SMILESCC(C)(C)CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)=C(O)c2cc(F)ccc21
InChIInChI=1S/C24H28FN3O6S3/c1-23(2,3)8-9-24(4)16-7-6-14(25)10-15(16)18(29)17(20(24)30)21-27-22-19(37(33,34)28-21)13(12-35-22)11-26-36(5,31)32/h6-7,10,12,26,29H,8-9,11H2,1-5H3,(H,27,28)/t24-/m0/s1
InChIKeyVBZMJWYAQOUHHE-DEOSSOPVSA-N
XLogP4.09
TPSA142.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

CID 135476613
CID 135476613
CID 68874019
CID 68874019
CID 135409612
CID 135409612
CID 135507557
CID 135507557
CID 135903308
CID 135903308
CID 135903309
CID 135903309
CID 135903310
CID 135903310
CID 135903311
CID 135903311
CID 135903314
CID 135903314
CID 135903315
CID 135903315
CID 135903316
CID 135903316
CID 135903317
CID 135903317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)=C(O)c2cc(F)ccc21.
What is the InChIKey of 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?
The InChIKey is VBZMJWYAQOUHHE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28FN3O6S3/c1-23(2,3)8-9-24(4)16-7-6-14(25)10-15(16)18(29)17(20(24)30)21-27-22-19(37(33,34)28-21)13(12-35-22)11-26-36(5,31)32/h6-7,10,12,26,29H,8-9,11H2,1-5H3,(H,27,28)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 569.70 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135508534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).