(NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide

C32H30N2O4S4 — CID 139045855

IUPAC(NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C/[C@]2(Sc3ccccc3)CCC(Sc3ccccc3)=CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30N2O4S4/c1-25-13-17-30(18-14-25)41(35,36)33-24-32(40-28-11-7-4-8-12-28)22-21-29(39-27-9-5-3-6-10-27)23-34(32)42(37,38)31-19-15-26(2)16-20-31/h3-20,23-24H,21-22H2,1-2H3/b33-24+/t32-/m1/s1
InChIKeyVKWIMECPFKXZJQ-MCLQGIOMSA-N
MW634.87 g/mol
LogP7.67
Rot. Bonds9

About (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide

(NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide (PubChem CID 139045855) has the molecular formula C32H30N2O4S4 and a molecular weight of 634.87 g/mol. Its IUPAC name is (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide
PubChem CID139045855
Molecular FormulaC32H30N2O4S4
Molecular Weight634.87 g/mol
Exact Mass634.11
IUPAC Name(NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C/[C@]2(Sc3ccccc3)CCC(Sc3ccccc3)=CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30N2O4S4/c1-25-13-17-30(18-14-25)41(35,36)33-24-32(40-28-11-7-4-8-12-28)22-21-29(39-27-9-5-3-6-10-27)23-34(32)42(37,38)31-19-15-26(2)16-20-31/h3-20,23-24H,21-22H2,1-2H3/b33-24+/t32-/m1/s1
InChIKeyVKWIMECPFKXZJQ-MCLQGIOMSA-N
XLogP7.67
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2,3-dihydropyridine
CID 15440132
6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one
CID 101247076
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylsulfanylpiperidin-2-one
CID 10248904
2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102520229
(NZ)-N-[[(1S,2S,5S,12S,22R)-8,19-dimethyl-13-(4-methylphenyl)sulfonyl-13-azaheptacyclo[13.9.0.01,22.02,5.02,12.06,11.016,21]tetracosa-6(11),7,9,14,16(21),17,19-heptaen-12-yl]methylidene]-4-methylbenzenesulfonamide
CID 135069634
diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate
CID 162313495
4-methyl-N-[(1-phenylpyrrol-2-yl)methylidene]benzenesulfonamide
CID 175563015
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 11420733
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494

Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide (CID 139045855) is (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C/[C@]2(Sc3ccccc3)CCC(Sc3ccccc3)=CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide?
The InChIKey is VKWIMECPFKXZJQ-MCLQGIOMSA-N. The full InChI is InChI=1S/C32H30N2O4S4/c1-25-13-17-30(18-14-25)41(35,36)33-24-32(40-28-11-7-4-8-12-28)22-21-29(39-27-9-5-3-6-10-27)23-34(32)42(37,38)31-19-15-26(2)16-20-31/h3-20,23-24H,21-22H2,1-2H3/b33-24+/t32-/m1/s1.
What are the key properties of (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide?
(NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide has a molecular weight of 634.87 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide is sourced from PubChem (CID 139045855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).