(NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide

C28H47NO3SSi — CID 71734992

IUPAC(NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide
SMILESCCCCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C1=CCC/C1=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H47NO3SSi/c1-9-10-11-12-16-28(32-34(21(2)3,22(4)5)23(6)7)26-14-13-15-27(26)29-33(30,31)25-19-17-24(8)18-20-25/h14,17-23,28H,9-13,15-16H2,1-8H3/b29-27+
InChIKeyHVJIULYHENLOPV-ORIPQNMZSA-N
MW505.84 g/mol
LogP8.38
Rot. Bonds13

About (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide

(NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide (PubChem CID 71734992) has the molecular formula C28H47NO3SSi and a molecular weight of 505.84 g/mol. Its IUPAC name is (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide
PubChem CID71734992
Molecular FormulaC28H47NO3SSi
Molecular Weight505.84 g/mol
Exact Mass505.30
IUPAC Name(NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide
SMILESCCCCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C1=CCC/C1=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H47NO3SSi/c1-9-10-11-12-16-28(32-34(21(2)3,22(4)5)23(6)7)26-14-13-15-27(26)29-33(30,31)25-19-17-24(8)18-20-25/h14,17-23,28H,9-13,15-16H2,1-8H3/b29-27+
InChIKeyHVJIULYHENLOPV-ORIPQNMZSA-N
XLogP8.38
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.84
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[2-[cyclohexyl(phenylmethoxy)methyl]cyclopent-2-en-1-ylidene]-4-methylbenzenesulfonamide
CID 177452105
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
CID 97299569
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951

Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide (CID 71734992) is (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide is CCCCCCC(O[Si](C(C)C)(C(C)C)C(C)C)C1=CCC/C1=N\S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide?
The InChIKey is HVJIULYHENLOPV-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H47NO3SSi/c1-9-10-11-12-16-28(32-34(21(2)3,22(4)5)23(6)7)26-14-13-15-27(26)29-33(30,31)25-19-17-24(8)18-20-25/h14,17-23,28H,9-13,15-16H2,1-8H3/b29-27+.
What are the key properties of (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide?
(NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide has a molecular weight of 505.84 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[2-[1-tri(propan-2-yl)silyloxyheptyl]cyclopent-2-en-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 71734992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).