4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide

C18H26N2O7S — CID 67126715

IUPAC4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide
SMILESCC1(C)OCC2(CCC(COc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)CO1
InChIInChI=1S/C18H26N2O7S/c1-17(2)26-11-18(12-27-17)7-5-13(6-8-18)10-25-16-4-3-14(28(19,23)24)9-15(16)20(21)22/h3-4,9,13H,5-8,10-12H2,1-2H3,(H2,19,23,24)
InChIKeyVORGYPQCCTTWHO-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.58
Rot. Bonds5

About 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide

4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide (PubChem CID 67126715) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide
PubChem CID67126715
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide
SMILESCC1(C)OCC2(CCC(COc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)CO1
InChIInChI=1S/C18H26N2O7S/c1-17(2)26-11-18(12-27-17)7-5-13(6-8-18)10-25-16-4-3-14(28(19,23)24)9-15(16)20(21)22/h3-4,9,13H,5-8,10-12H2,1-2H3,(H2,19,23,24)
InChIKeyVORGYPQCCTTWHO-UHFFFAOYSA-N
XLogP2.58
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
CID 67126683
4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide
CID 67126637
3-cyano-4-[(4-hydroxy-4-methylcyclohexyl)methoxy]benzenesulfonamide
CID 67227237
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126502
4-(cyclopentylmethoxy)-3-methylbenzenesulfonamide
CID 61344661
4-(cyclobutylmethoxy)-3-methylbenzenesulfonamide
CID 65459454
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
CID 67227511
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide (CID 67126715) is 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide is CC1(C)OCC2(CCC(COc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)CO1.
What is the InChIKey of 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide?
The InChIKey is VORGYPQCCTTWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-17(2)26-11-18(12-27-17)7-5-13(6-8-18)10-25-16-4-3-14(28(19,23)24)9-15(16)20(21)22/h3-4,9,13H,5-8,10-12H2,1-2H3,(H2,19,23,24).
What are the key properties of 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide?
4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide has a molecular weight of 414.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).