N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C23H29NO4S2 — CID 102388143

IUPACN-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCCC/C=C(/C=C\CO)S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H29NO4S2/c1-4-5-6-8-21(9-7-18-25)29(26,22-14-10-19(2)11-15-22)24-30(27,28)23-16-12-20(3)13-17-23/h7-17,25H,4-6,18H2,1-3H3/b9-7-,21-8-
InChIKeyXRCMEJVCQLNLJP-QUAGDTFVSA-N
MW447.62 g/mol
LogP5.14
Rot. Bonds9

About N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 102388143) has the molecular formula C23H29NO4S2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID102388143
Molecular FormulaC23H29NO4S2
Molecular Weight447.62 g/mol
Exact Mass447.15
IUPAC NameN-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCCC/C=C(/C=C\CO)S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H29NO4S2/c1-4-5-6-8-21(9-7-18-25)29(26,22-14-10-19(2)11-15-22)24-30(27,28)23-16-12-20(3)13-17-23/h7-17,25H,4-6,18H2,1-3H3/b9-7-,21-8-
InChIKeyXRCMEJVCQLNLJP-QUAGDTFVSA-N
XLogP5.14
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
CID 24764277
4-methyl-N-[oxo-phenyl-[(E)-5-phenylpent-2-en-2-yl]-λ6-sulfanylidene]benzenesulfonamide
CID 134933102
(NE)-N-[cyclohexyl-[(E)-hex-1-enyl]-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 134874447
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
(Z)-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 10859432
1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene
CID 102080230
(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 11023323
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 11420733
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880

Frequently Asked Questions

What is the IUPAC name of N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 102388143) is N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is CCCC/C=C(/C=C\CO)S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is XRCMEJVCQLNLJP-QUAGDTFVSA-N. The full InChI is InChI=1S/C23H29NO4S2/c1-4-5-6-8-21(9-7-18-25)29(26,22-14-10-19(2)11-15-22)24-30(27,28)23-16-12-20(3)13-17-23/h7-17,25H,4-6,18H2,1-3H3/b9-7-,21-8-.
What are the key properties of N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 447.62 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102388143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).