N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide

C13H13N3O3S2 — CID 45109579

IUPACN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C13H13N3O3S2/c1-9-2-5-11(20-9)8-15-16-13(17)10-3-6-12(7-4-10)21(14,18)19/h2-8H,1H3,(H,16,17)(H2,14,18,19)/b15-8+
InChIKeyUDTBPMDEHDWFAB-OVCLIPMQSA-N
MW323.40 g/mol
LogP1.47
Rot. Bonds4

About N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide

N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide (PubChem CID 45109579) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide
PubChem CID45109579
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C13H13N3O3S2/c1-9-2-5-11(20-9)8-15-16-13(17)10-3-6-12(7-4-10)21(14,18)19/h2-8H,1H3,(H,16,17)(H2,14,18,19)/b15-8+
InChIKeyUDTBPMDEHDWFAB-OVCLIPMQSA-N
XLogP1.47
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418148
4-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5416541
4-acetamido-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 910371
N-[(5-methylthiophen-2-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 832654
3-chloro-4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 126058288
2-hydroxy-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5417784
3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 681118
N-[(5-methylthiophen-2-yl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932924
4-sulfamoyl-N-[(2,4,5-trifluorophenyl)methylideneamino]benzamide
CID 6736191
2-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418279
N-[(2-nitrophenyl)methylideneamino]-4-sulfamoylbenzamide
CID 6737093
2-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5396825

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide?
The IUPAC name of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide (CID 45109579) is N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide?
The canonical SMILES for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide is Cc1ccc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)s1.
What is the InChIKey of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide?
The InChIKey is UDTBPMDEHDWFAB-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-9-2-5-11(20-9)8-15-16-13(17)10-3-6-12(7-4-10)21(14,18)19/h2-8H,1H3,(H,16,17)(H2,14,18,19)/b15-8+.
What are the key properties of N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide?
N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide has a molecular weight of 323.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-sulfamoylbenzamide is sourced from PubChem (CID 45109579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).