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

C22H21N3O2S — CID 2303263

IUPAC4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESCc1ccc(/C(N)=N/C(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O2S/c1-16-8-12-18(13-9-16)21(23)24-22(19-6-4-3-5-7-19)25-28(26,27)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H2,23,24,25)
InChIKeyPYXCGSDKHDYVCK-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.84
Rot. Bonds4

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

4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 2303263) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
PubChem CID2303263
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESCc1ccc(/C(N)=N/C(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O2S/c1-16-8-12-18(13-9-16)21(23)24-22(19-6-4-3-5-7-19)25-28(26,27)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H2,23,24,25)
InChIKeyPYXCGSDKHDYVCK-UHFFFAOYSA-N
XLogP3.84
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-4-phenylbenzenecarboximidamide
CID 171485898
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
CID 44724565
methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate
CID 6851656
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N'-(4-chlorophenyl)sulfonylbenzenecarboximidamide
CID 555502
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
1-methyl-2-(4-methylphenyl)sulfonyl-1-phenylguanidine
CID 67176300
(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 134997728
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 15892909
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide?
The IUPAC name of 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 2303263) is 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide?
The canonical SMILES for 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide is Cc1ccc(/C(N)=N/C(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide?
The InChIKey is PYXCGSDKHDYVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16-8-12-18(13-9-16)21(23)24-22(19-6-4-3-5-7-19)25-28(26,27)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H2,23,24,25).
What are the key properties of 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide?
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 391.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 2303263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).