N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide

C31H25N3O4S — CID 4863246

IUPACN,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide
SMILESCc1ccc(/N=C(\c2cccc3ccccc23)N(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H25N3O4S/c1-22-10-14-25(15-11-22)32-31(30-9-5-7-24-6-3-4-8-29(24)30)33(26-16-12-23(2)13-17-26)39(37,38)28-20-18-27(19-21-28)34(35)36/h3-21H,1-2H3/b32-31+
InChIKeyDNZULBXTNXLTCU-QNEJGDQOSA-N
MW535.63 g/mol
LogP7.34
Rot. Bonds6

About N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide

N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide (PubChem CID 4863246) has the molecular formula C31H25N3O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide.

Molecular Properties

Compound NameN,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide
PubChem CID4863246
Molecular FormulaC31H25N3O4S
Molecular Weight535.63 g/mol
Exact Mass535.16
IUPAC NameN,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide
SMILESCc1ccc(/N=C(\c2cccc3ccccc23)N(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H25N3O4S/c1-22-10-14-25(15-11-22)32-31(30-9-5-7-24-6-3-4-8-29(24)30)33(26-16-12-23(2)13-17-26)39(37,38)28-20-18-27(19-21-28)34(35)36/h3-21H,1-2H3/b32-31+
InChIKeyDNZULBXTNXLTCU-QNEJGDQOSA-N
XLogP7.34
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 57.34
H-Bond Donors ≤ 50
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

2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4585726
N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide
CID 102060120
4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863332
N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863289
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
1-methyl-4-nitrobenzene;3-methylphenanthrene
CID 91179240
N-(4-methoxyphenyl)-N'-(4-nitrophenyl)naphthalene-1-carboximidamide;hydrochloride
CID 163339593
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 2896431
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
CID 163339519

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide?
The IUPAC name of N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide (CID 4863246) is N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide.
What is the SMILES notation for N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide?
The canonical SMILES for N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide is Cc1ccc(/N=C(\c2cccc3ccccc23)N(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide?
The InChIKey is DNZULBXTNXLTCU-QNEJGDQOSA-N. The full InChI is InChI=1S/C31H25N3O4S/c1-22-10-14-25(15-11-22)32-31(30-9-5-7-24-6-3-4-8-29(24)30)33(26-16-12-23(2)13-17-26)39(37,38)28-20-18-27(19-21-28)34(35)36/h3-21H,1-2H3/b32-31+.
What are the key properties of N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide?
N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide has a molecular weight of 535.63 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide is sourced from PubChem (CID 4863246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).