4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide

C27H22ClN3O6S — CID 4863332

IUPAC4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
SMILESCOc1ccc(/N=C(\c2ccc(Cl)cc2)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H22ClN3O6S/c1-36-24-13-7-21(8-14-24)29-27(19-3-5-20(28)6-4-19)30(22-9-15-25(37-2)16-10-22)38(34,35)26-17-11-23(12-18-26)31(32)33/h3-18H,1-2H3/b29-27+
InChIKeyJBCBQLIXYIVESG-ORIPQNMZSA-N
MW552.01 g/mol
LogP6.24
Rot. Bonds8

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

4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide (PubChem CID 4863332) has the molecular formula C27H22ClN3O6S and a molecular weight of 552.01 g/mol. Its IUPAC name is 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
PubChem CID4863332
Molecular FormulaC27H22ClN3O6S
Molecular Weight552.01 g/mol
Exact Mass551.09
IUPAC Name4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
SMILESCOc1ccc(/N=C(\c2ccc(Cl)cc2)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H22ClN3O6S/c1-36-24-13-7-21(8-14-24)29-27(19-3-5-20(28)6-4-19)30(22-9-15-25(37-2)16-10-22)38(34,35)26-17-11-23(12-18-26)31(32)33/h3-18H,1-2H3/b29-27+
InChIKeyJBCBQLIXYIVESG-ORIPQNMZSA-N
XLogP6.24
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 2907624
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
2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4585726
N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylnaphthalene-1-carboximidamide
CID 4863246
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methylpropanamide
CID 1242568
N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide
CID 4779222
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methyl-3-nitrobenzamide
CID 19219283
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
N-(4-chlorophenyl)sulfonyl-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 19211456
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43880719
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-(4-nitrophenyl)ethanimine
CID 177478664

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide (CID 4863332) is 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide is COc1ccc(/N=C(\c2ccc(Cl)cc2)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide?
The InChIKey is JBCBQLIXYIVESG-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H22ClN3O6S/c1-36-24-13-7-21(8-14-24)29-27(19-3-5-20(28)6-4-19)30(22-9-15-25(37-2)16-10-22)38(34,35)26-17-11-23(12-18-26)31(32)33/h3-18H,1-2H3/b29-27+.
What are the key properties of 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide?
4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide has a molecular weight of 552.01 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 4863332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).