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

C18H13ClN4O6S2 — CID 4139970

IUPACN-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H13ClN4O6S2/c19-12-8-11(17(24)15(9-12)23(26)27)10-20-21-18(25)13-4-1-2-5-14(13)22-31(28,29)16-6-3-7-30-16/h1-10,22,24H,(H,21,25)
InChIKeyXCUZAOJYLVPYGX-UHFFFAOYSA-N
MW480.91 g/mol
LogP3.58
Rot. Bonds7

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

N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 4139970) has the molecular formula C18H13ClN4O6S2 and a molecular weight of 480.91 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID4139970
Molecular FormulaC18H13ClN4O6S2
Molecular Weight480.91 g/mol
Exact Mass480.00
IUPAC NameN-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H13ClN4O6S2/c19-12-8-11(17(24)15(9-12)23(26)27)10-20-21-18(25)13-4-1-2-5-14(13)22-31(28,29)16-6-3-7-30-16/h1-10,22,24H,(H,21,25)
InChIKeyXCUZAOJYLVPYGX-UHFFFAOYSA-N
XLogP3.58
TPSA151.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2118005
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 135562401
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6901733
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6305629
N-[(E)-pyridin-4-ylmethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6908136
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 171985513
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 3472596
N-[(E)-(2-nitrophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6902842
N-[(Z)-(3-methylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6300716
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6908128
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2594386
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 135679012

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 4139970) is N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is O=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is XCUZAOJYLVPYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O6S2/c19-12-8-11(17(24)15(9-12)23(26)27)10-20-21-18(25)13-4-1-2-5-14(13)22-31(28,29)16-6-3-7-30-16/h1-10,22,24H,(H,21,25).
What are the key properties of N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 480.91 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 4139970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).