2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide

C27H22ClN3O4S — CID 4585726

IUPAC2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(/N=C(\c2ccccc2Cl)N(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H22ClN3O4S/c1-19-7-11-21(12-8-19)29-27(25-5-3-4-6-26(25)28)30(22-13-9-20(2)10-14-22)36(34,35)24-17-15-23(16-18-24)31(32)33/h3-18H,1-2H3/b29-27+
InChIKeyRSBJBMQHCFKCBA-ORIPQNMZSA-N
MW520.01 g/mol
LogP6.84
Rot. Bonds6

About 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide

2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide (PubChem CID 4585726) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
PubChem CID4585726
Molecular FormulaC27H22ClN3O4S
Molecular Weight520.01 g/mol
Exact Mass519.10
IUPAC Name2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(/N=C(\c2ccccc2Cl)N(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H22ClN3O4S/c1-19-7-11-21(12-8-19)29-27(25-5-3-4-6-26(25)28)30(22-13-9-20(2)10-14-22)36(34,35)24-17-15-23(16-18-24)31(32)33/h3-18H,1-2H3/b29-27+
InChIKeyRSBJBMQHCFKCBA-ORIPQNMZSA-N
XLogP6.84
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.84
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

N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide
CID 4863246
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-(4-methylphenyl)-N-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]acetamide
CID 4863275
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
CID 163339519
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863289
N'-(4-chlorophenyl)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylethanimidamide
CID 14640908
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
N-(4-butylphenyl)-2-chloro-N-(4-methylphenyl)sulfonylbenzamide
CID 19210695

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide (CID 4585726) is 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide is Cc1ccc(/N=C(\c2ccccc2Cl)N(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide?
The InChIKey is RSBJBMQHCFKCBA-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-19-7-11-21(12-8-19)29-27(25-5-3-4-6-26(25)28)30(22-13-9-20(2)10-14-22)36(34,35)24-17-15-23(16-18-24)31(32)33/h3-18H,1-2H3/b29-27+.
What are the key properties of 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide?
2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide has a molecular weight of 520.01 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 4585726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).