N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide

C28H41N3O5S — CID 90760311

IUPACN-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCC(C)CC1(CC(C)C)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C28H41N3O5S/c1-18(2)13-28(14-19(3)4)15-22(32)24(26(33)36-28)25(27(5,6)7)20-10-9-11-21(12-20)30-37(34,35)23-16-31(8)17-29-23/h9-12,16-19,24-25,30H,13-15H2,1-8H3
InChIKeyNSRUIBSJLKFHSD-UHFFFAOYSA-N
MW531.72 g/mol
LogP5.31
Rot. Bonds9

About N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 90760311) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID90760311
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC NameN-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCC(C)CC1(CC(C)C)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C28H41N3O5S/c1-18(2)13-28(14-19(3)4)15-22(32)24(26(33)36-28)25(27(5,6)7)20-10-9-11-21(12-20)30-37(34,35)23-16-31(8)17-29-23/h9-12,16-19,24-25,30H,13-15H2,1-8H3
InChIKeyNSRUIBSJLKFHSD-UHFFFAOYSA-N
XLogP5.31
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 57277440
N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 70080641
N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide
CID 54573580
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 54688967
N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 54688025
N-(4-amino-3-chlorophenyl)-1-methylimidazole-4-sulfonamide
CID 55068329
cyclopropane;ethane;1-methyl-N-(4-propan-2-ylphenyl)imidazole-4-sulfonamide
CID 153363584
1-methyl-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]imidazole-4-sulfonamide
CID 166206509
N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 54711565
5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
CID 54488042
1-methyl-N-(4-phenylphenyl)imidazole-4-sulfonamide
CID 46897915
N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide
CID 76942000

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 90760311) is N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide is CC(C)CC1(CC(C)C)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is NSRUIBSJLKFHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-18(2)13-28(14-19(3)4)15-22(32)24(26(33)36-28)25(27(5,6)7)20-10-9-11-21(12-20)30-37(34,35)23-16-31(8)17-29-23/h9-12,16-19,24-25,30H,13-15H2,1-8H3.
What are the key properties of N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 531.72 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[6,6-bis(2-methylpropyl)-2,4-dioxooxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 90760311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).