4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide

C30H28N2O4S2 — CID 100712092

IUPAC4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2c3ccccc3C(=NS(=O)(=O)c3ccc(C)cc3)[C@H]3[C@H]2[C@H]2C=C[C@H]3CC2)cc1
InChIInChI=1S/C30H28N2O4S2/c1-19-7-15-23(16-8-19)37(33,34)31-29-25-5-3-4-6-26(25)30(28-22-13-11-21(12-14-22)27(28)29)32-38(35,36)24-17-9-20(2)10-18-24/h3-11,13,15-18,21-22,27-28H,12,14H2,1-2H3/t21-,22-,27+,28+/m0/s1
InChIKeyABMLLTLNGNNSOI-SHRQFBHGSA-N
MW544.70 g/mol
LogP5.50
Rot. Bonds4

About 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide

4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide (PubChem CID 100712092) has the molecular formula C30H28N2O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide
PubChem CID100712092
Molecular FormulaC30H28N2O4S2
Molecular Weight544.70 g/mol
Exact Mass544.15
IUPAC Name4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2c3ccccc3C(=NS(=O)(=O)c3ccc(C)cc3)[C@H]3[C@H]2[C@H]2C=C[C@H]3CC2)cc1
InChIInChI=1S/C30H28N2O4S2/c1-19-7-15-23(16-8-19)37(33,34)31-29-25-5-3-4-6-26(25)30(28-22-13-11-21(12-14-22)27(28)29)32-38(35,36)24-17-9-20(2)10-18-24/h3-11,13,15-18,21-22,27-28H,12,14H2,1-2H3/t21-,22-,27+,28+/m0/s1
InChIKeyABMLLTLNGNNSOI-SHRQFBHGSA-N
XLogP5.50
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018
2-cyclopentyl-1-(4-methylphenyl)sulfonyl-3-phenylguanidine
CID 11810448
N-(1,3-dihydroindol-2-ylidene)-4-methylbenzenesulfonamide
CID 169450837
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
4-methyl-N-(5-methyl-4-oxo-2-phenylpyrazol-3-ylidene)benzenesulfonamide
CID 70423870
(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one
CID 102207547
(NE)-4-methyl-N-[1-(2-methylphenyl)ethylidene]benzenesulfonamide
CID 155906264
N-(1-cyclohexyl-1,2-diphenyl-1,2-thiazolidin-3-ylidene)-4-methylbenzenesulfonamide
CID 66867796
(NZ)-N-(1,3-dimethyl-3H-indol-2-ylidene)-4-methylbenzenesulfonamide
CID 134907065
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
4-chloro-N-(2,3-dichloro-4-oxo-2,3-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 134612923

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide (CID 100712092) is 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2c3ccccc3C(=NS(=O)(=O)c3ccc(C)cc3)[C@H]3[C@H]2[C@H]2C=C[C@H]3CC2)cc1.
What is the InChIKey of 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide?
The InChIKey is ABMLLTLNGNNSOI-SHRQFBHGSA-N. The full InChI is InChI=1S/C30H28N2O4S2/c1-19-7-15-23(16-8-19)37(33,34)31-29-25-5-3-4-6-26(25)30(28-22-13-11-21(12-14-22)27(28)29)32-38(35,36)24-17-9-20(2)10-18-24/h3-11,13,15-18,21-22,27-28H,12,14H2,1-2H3/t21-,22-,27+,28+/m0/s1.
What are the key properties of 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide?
4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide has a molecular weight of 544.70 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide is sourced from PubChem (CID 100712092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).