N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C26H30N2O4S2 — CID 102140014

IUPACN-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@H]1C=C2CC[C@@H]3[C@H]2[C@@H](C1)CN3S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O4S2/c1-17-4-9-23(10-5-17)33(30,27-34(31,32)24-11-6-18(2)7-12-24)28-16-22-15-21(19(3)29)14-20-8-13-25(28)26(20)22/h4-7,9-12,14,21-22,25-26H,8,13,15-16H2,1-3H3/t21-,22-,25+,26+,33?/m0/s1
InChIKeyNUUIVQZAVBGMAS-NHOWQZGXSA-N
MW498.67 g/mol
LogP4.68
Rot. Bonds5

About N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 102140014) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID102140014
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC NameN-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@H]1C=C2CC[C@@H]3[C@H]2[C@@H](C1)CN3S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O4S2/c1-17-4-9-23(10-5-17)33(30,27-34(31,32)24-11-6-18(2)7-12-24)28-16-22-15-21(19(3)29)14-20-8-13-25(28)26(20)22/h4-7,9-12,14,21-22,25-26H,8,13,15-16H2,1-3H3/t21-,22-,25+,26+,33?/m0/s1
InChIKeyNUUIVQZAVBGMAS-NHOWQZGXSA-N
XLogP4.68
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide
CID 157256028
(3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one
CID 10959136
5,14-Bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one
CID 11081928
(6aS)-2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11164038
(5S,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
CID 11383510
(5R,9S)-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
CID 11406460
(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 11681982
(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
CID 23629180

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 102140014) is N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is CC(=O)[C@H]1C=C2CC[C@@H]3[C@H]2[C@@H](C1)CN3S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is NUUIVQZAVBGMAS-NHOWQZGXSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-17-4-9-23(10-5-17)33(30,27-34(31,32)24-11-6-18(2)7-12-24)28-16-22-15-21(19(3)29)14-20-8-13-25(28)26(20)22/h4-7,9-12,14,21-22,25-26H,8,13,15-16H2,1-3H3/t21-,22-,25+,26+,33?/m0/s1.
What are the key properties of N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 498.67 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102140014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).