N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide

C18H19ClN4O5S — CID 126030514

IUPACN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
SMILESCCc1ccc(N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C18H19ClN4O5S/c1-3-13-4-6-15(7-5-13)22(29(2,27)28)12-18(24)21-20-11-14-10-16(23(25)26)8-9-17(14)19/h4-11H,3,12H2,1-2H3,(H,21,24)/b20-11-
InChIKeyFPSSHQUUHWSSAU-JAIQZWGSSA-N
MW438.89 g/mol
LogP2.73
Rot. Bonds8

About N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide

N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide (PubChem CID 126030514) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
PubChem CID126030514
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC NameN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
SMILESCCc1ccc(N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C18H19ClN4O5S/c1-3-13-4-6-15(7-5-13)22(29(2,27)28)12-18(24)21-20-11-14-10-16(23(25)26)8-9-17(14)19/h4-11H,3,12H2,1-2H3,(H,21,24)/b20-11-
InChIKeyFPSSHQUUHWSSAU-JAIQZWGSSA-N
XLogP2.73
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.73
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-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034906
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 126189353
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 43880023
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126033558
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126031270
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43879651
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126192300
2-(4-tert-butylphenyl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126259033
2-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137180707
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126377097

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide (CID 126030514) is N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide is CCc1ccc(N(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is FPSSHQUUHWSSAU-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c1-3-13-4-6-15(7-5-13)22(29(2,27)28)12-18(24)21-20-11-14-10-16(23(25)26)8-9-17(14)19/h4-11H,3,12H2,1-2H3,(H,21,24)/b20-11-.
What are the key properties of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide?
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 438.89 g/mol, XLogP of 2.73, 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]-2-(4-ethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126030514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).