N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride

C26H22ClN3O4S — CID 163339519

IUPACN'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
SMILESCc1ccc(/N=C(/Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)cc1.Cl
InChIInChI=1S/C26H21N3O4S.ClH/c1-19-7-9-21(10-8-19)27-26(20-5-3-2-4-6-20)28-22-11-15-24(16-12-22)34(32,33)25-17-13-23(14-18-25)29(30)31;/h2-18H,1H3,(H,27,28);1H
InChIKeyUMJIKDHRCPKXJJ-UHFFFAOYSA-N
MW508.00 g/mol
LogP6.35
Rot. Bonds6

About N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride

N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride (PubChem CID 163339519) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
PubChem CID163339519
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC NameN'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
SMILESCc1ccc(/N=C(/Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)cc1.Cl
InChIInChI=1S/C26H21N3O4S.ClH/c1-19-7-9-21(10-8-19)27-26(20-5-3-2-4-6-20)28-22-11-15-24(16-12-22)34(32,33)25-17-13-23(14-18-25)29(30)31;/h2-18H,1H3,(H,27,28);1H
InChIKeyUMJIKDHRCPKXJJ-UHFFFAOYSA-N
XLogP6.35
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
N-(4-methylphenyl)-N-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]acetamide
CID 4863275
N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide
CID 154719424
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6536173
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4585726

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride (CID 163339519) is N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride is Cc1ccc(/N=C(/Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)cc1.Cl.
What is the InChIKey of N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride?
The InChIKey is UMJIKDHRCPKXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S.ClH/c1-19-7-9-21(10-8-19)27-26(20-5-3-2-4-6-20)28-22-11-15-24(16-12-22)34(32,33)25-17-13-23(14-18-25)29(30)31;/h2-18H,1H3,(H,27,28);1H.
What are the key properties of N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride?
N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride has a molecular weight of 508.00 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 163339519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).