N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide

C22H18Cl2N4O5S — CID 126189353

IUPACN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C22H18Cl2N4O5S/c1-34(32,33)27(14-15-2-6-18(23)7-3-15)19-8-4-16(5-9-19)22(29)26-25-13-17-12-20(28(30)31)10-11-21(17)24/h2-13H,14H2,1H3,(H,26,29)/b25-13-
InChIKeyADRRCYDTFQYQGJ-MXAYSNPKSA-N
MW521.38 g/mol
LogP4.63
Rot. Bonds8

About N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide

N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 126189353) has the molecular formula C22H18Cl2N4O5S and a molecular weight of 521.38 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
PubChem CID126189353
Molecular FormulaC22H18Cl2N4O5S
Molecular Weight521.38 g/mol
Exact Mass520.04
IUPAC NameN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C22H18Cl2N4O5S/c1-34(32,33)27(14-15-2-6-18(23)7-3-15)19-8-4-16(5-9-19)22(29)26-25-13-17-12-20(28(30)31)10-11-21(17)24/h2-13H,14H2,1H3,(H,26,29)/b25-13-
InChIKeyADRRCYDTFQYQGJ-MXAYSNPKSA-N
XLogP4.63
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126030514
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
CID 124539855
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 126033173
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 43879574
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 9016544

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide (CID 126189353) is N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is ADRRCYDTFQYQGJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5S/c1-34(32,33)27(14-15-2-6-18(23)7-3-15)19-8-4-16(5-9-19)22(29)26-25-13-17-12-20(28(30)31)10-11-21(17)24/h2-13H,14H2,1H3,(H,26,29)/b25-13-.
What are the key properties of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide?
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 521.38 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 126189353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).