N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide

C30H36N2O8S — CID 67914094

IUPACN-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide
SMILESCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)C2=NNS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H36N2O8S/c1-18-8-10-21(11-9-18)41(33,34)32-31-28-22(19-14-24(35-2)29(39-6)25(15-19)36-3)12-13-23(28)20-16-26(37-4)30(40-7)27(17-20)38-5/h8-11,14-17,22-23,32H,12-13H2,1-7H3/t22-,23-/m0/s1
InChIKeyOCMYOELEDYGVSO-GOTSBHOMSA-N
MW584.69 g/mol
LogP5.04
Rot. Bonds11

About N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide

N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 67914094) has the molecular formula C30H36N2O8S and a molecular weight of 584.69 g/mol. Its IUPAC name is N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide
PubChem CID67914094
Molecular FormulaC30H36N2O8S
Molecular Weight584.69 g/mol
Exact Mass584.22
IUPAC NameN-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide
SMILESCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)C2=NNS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H36N2O8S/c1-18-8-10-21(11-9-18)41(33,34)32-31-28-22(19-14-24(35-2)29(39-6)25(15-19)36-3)12-13-23(28)20-16-26(37-4)30(40-7)27(17-20)38-5/h8-11,14-17,22-23,32H,12-13H2,1-7H3/t22-,23-/m0/s1
InChIKeyOCMYOELEDYGVSO-GOTSBHOMSA-N
XLogP5.04
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2,5-bis(3,4,5-trimethoxyphenyl)cyclopenten-1-yl]-4-methylbenzenesulfonohydrazide
CID 57114259
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
4-methyl-N-[[(1R,4R,6S,9S)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienylidene]amino]benzenesulfonamide
CID 98164119
4-methyl-N-[(Z)-3-tricyclo[2.2.1.02,6]heptanylideneamino]benzenesulfonamide
CID 54601490
N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 92541840
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methylbenzenesulfonamide
CID 121315047
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
4-methyl-N-[(4-phenylcyclohexylidene)amino]benzenesulfonamide
CID 3540750
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 6173114
N'-(4-methylphenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 2797423

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide (CID 67914094) is N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide is COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)C2=NNS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is OCMYOELEDYGVSO-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H36N2O8S/c1-18-8-10-21(11-9-18)41(33,34)32-31-28-22(19-14-24(35-2)29(39-6)25(15-19)36-3)12-13-23(28)20-16-26(37-4)30(40-7)27(17-20)38-5/h8-11,14-17,22-23,32H,12-13H2,1-7H3/t22-,23-/m0/s1.
What are the key properties of N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide?
N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 584.69 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 67914094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).