N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide

C26H33N3O6S3 — CID 90996822

IUPACN-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide
SMILESCN1C(C2C(=O)c3ccccc3[C@@](C)(CCC(C)(C)C)C2=O)=NS(=O)(=O)c2c(CN(C)S(C)(=O)=O)csc21
InChIInChI=1S/C26H33N3O6S3/c1-25(2,3)12-13-26(4)18-11-9-8-10-17(18)20(30)19(22(26)31)23-27-38(34,35)21-16(14-28(5)37(7,32)33)15-36-24(21)29(23)6/h8-11,15,19H,12-14H2,1-7H3/t19?,26-/m1/s1
InChIKeySFMBYEBMHPALSJ-COTLDPOVSA-N
MW579.77 g/mol
LogP3.84
Rot. Bonds6

About N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide

N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 90996822) has the molecular formula C26H33N3O6S3 and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide
PubChem CID90996822
Molecular FormulaC26H33N3O6S3
Molecular Weight579.77 g/mol
Exact Mass579.15
IUPAC NameN-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide
SMILESCN1C(C2C(=O)c3ccccc3[C@@](C)(CCC(C)(C)C)C2=O)=NS(=O)(=O)c2c(CN(C)S(C)(=O)=O)csc21
InChIInChI=1S/C26H33N3O6S3/c1-25(2,3)12-13-26(4)18-11-9-8-10-17(18)20(30)19(22(26)31)23-27-38(34,35)21-16(14-28(5)37(7,32)33)15-36-24(21)29(23)6/h8-11,15,19H,12-14H2,1-7H3/t19?,26-/m1/s1
InChIKeySFMBYEBMHPALSJ-COTLDPOVSA-N
XLogP3.84
TPSA121.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide (CID 90996822) is N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide is CN1C(C2C(=O)c3ccccc3[C@@](C)(CCC(C)(C)C)C2=O)=NS(=O)(=O)c2c(CN(C)S(C)(=O)=O)csc21.
What is the InChIKey of N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is SFMBYEBMHPALSJ-COTLDPOVSA-N. The full InChI is InChI=1S/C26H33N3O6S3/c1-25(2,3)12-13-26(4)18-11-9-8-10-17(18)20(30)19(22(26)31)23-27-38(34,35)21-16(14-28(5)37(7,32)33)15-36-24(21)29(23)6/h8-11,15,19H,12-14H2,1-7H3/t19?,26-/m1/s1.
What are the key properties of N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide?
N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 579.77 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90996822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).