N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide

C20H17N3O4S — CID 2951197

IUPACN'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)N=C(Nc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(21-17-5-3-2-4-6-17)16-9-11-18(12-10-16)23(24)25/h2-14H,1H3,(H,21,22)
InChIKeyPOVWZYVKYIDRRZ-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.15
Rot. Bonds5

About N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide

N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide (PubChem CID 2951197) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
PubChem CID2951197
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)N=C(Nc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(21-17-5-3-2-4-6-17)16-9-11-18(12-10-16)23(24)25/h2-14H,1H3,(H,21,22)
InChIKeyPOVWZYVKYIDRRZ-UHFFFAOYSA-N
XLogP4.15
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide
CID 154719424
N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6536173
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
CID 4704513
N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
CID 163339519
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
2-methyl-N'-(4-methylphenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 4030330
N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177
N-(4-acetylphenyl)-4-chloro-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2982049
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
N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide
CID 2289055

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide (CID 2951197) is N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide is Cc1ccc(S(=O)(=O)N=C(Nc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide?
The InChIKey is POVWZYVKYIDRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(21-17-5-3-2-4-6-17)16-9-11-18(12-10-16)23(24)25/h2-14H,1H3,(H,21,22).
What are the key properties of N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide?
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide has a molecular weight of 395.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide is sourced from PubChem (CID 2951197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).