N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide

C41H36N4O4S2 — CID 4704513

IUPACN'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)N=C(Nc2ccc(Cc3ccc(NC(=NS(=O)(=O)c4ccc(C)cc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C41H36N4O4S2/c1-30-13-25-38(26-14-30)50(46,47)44-40(34-9-5-3-6-10-34)42-36-21-17-32(18-22-36)29-33-19-23-37(24-20-33)43-41(35-11-7-4-8-12-35)45-51(48,49)39-27-15-31(2)16-28-39/h3-28H,29H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyCZOLXFHMSLUNCS-UHFFFAOYSA-N
MW712.90 g/mol
LogP8.39
Rot. Bonds10

About N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide

N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide (PubChem CID 4704513) has the molecular formula C41H36N4O4S2 and a molecular weight of 712.90 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
PubChem CID4704513
Molecular FormulaC41H36N4O4S2
Molecular Weight712.90 g/mol
Exact Mass712.22
IUPAC NameN'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)N=C(Nc2ccc(Cc3ccc(NC(=NS(=O)(=O)c4ccc(C)cc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C41H36N4O4S2/c1-30-13-25-38(26-14-30)50(46,47)44-40(34-9-5-3-6-10-34)42-36-21-17-32(18-22-36)29-33-19-23-37(24-20-33)43-41(35-11-7-4-8-12-35)45-51(48,49)39-27-15-31(2)16-28-39/h3-28H,29H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyCZOLXFHMSLUNCS-UHFFFAOYSA-N
XLogP8.39
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
CID 6195846
N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 34071712
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
CID 2873060
2-methyl-N'-(4-methylphenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 4030330
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
N'-(benzenesulfonyl)-N-(4-iodophenyl)benzenecarboximidamide
CID 4704503
N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
CID 15517229
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108
N-(4-acetylphenyl)-4-chloro-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2982049
N-(3,4-dimethyl-2-phenyloxadiazol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 21203335

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide (CID 4704513) is N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide is Cc1ccc(S(=O)(=O)N=C(Nc2ccc(Cc3ccc(NC(=NS(=O)(=O)c4ccc(C)cc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide?
The InChIKey is CZOLXFHMSLUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4O4S2/c1-30-13-25-38(26-14-30)50(46,47)44-40(34-9-5-3-6-10-34)42-36-21-17-32(18-22-36)29-33-19-23-37(24-20-33)43-41(35-11-7-4-8-12-35)45-51(48,49)39-27-15-31(2)16-28-39/h3-28H,29H2,1-2H3,(H,42,44)(H,43,45).
What are the key properties of N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide?
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide has a molecular weight of 712.90 g/mol, XLogP of 8.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 4704513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).