N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide

C18H19ClN4O6S — CID 5186191

IUPACN-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C18H19ClN4O6S/c1-3-22(4-2)30(28,29)15-7-5-6-12(9-15)18(25)21-20-11-13-8-14(19)10-16(17(13)24)23(26)27/h5-11,24H,3-4H2,1-2H3,(H,21,25)
InChIKeySMTLDYYEEJSAPD-UHFFFAOYSA-N
MW454.89 g/mol
LogP2.75
Rot. Bonds8

About N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide

N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide (PubChem CID 5186191) has the molecular formula C18H19ClN4O6S and a molecular weight of 454.89 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
PubChem CID5186191
Molecular FormulaC18H19ClN4O6S
Molecular Weight454.89 g/mol
Exact Mass454.07
IUPAC NameN-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C18H19ClN4O6S/c1-3-22(4-2)30(28,29)15-7-5-6-12(9-15)18(25)21-20-11-13-8-14(19)10-16(17(13)24)23(26)27/h5-11,24H,3-4H2,1-2H3,(H,21,25)
InChIKeySMTLDYYEEJSAPD-UHFFFAOYSA-N
XLogP2.75
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 46803829
3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 135401277
N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853
N-[3-[[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135472807
4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171135932
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
3-(diethylsulfamoyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6893231
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 135562401

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide (CID 5186191) is N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide?
The InChIKey is SMTLDYYEEJSAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O6S/c1-3-22(4-2)30(28,29)15-7-5-6-12(9-15)18(25)21-20-11-13-8-14(19)10-16(17(13)24)23(26)27/h5-11,24H,3-4H2,1-2H3,(H,21,25).
What are the key properties of N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide?
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide has a molecular weight of 454.89 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 5186191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).