N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide

C20H19N5O5S3 — CID 73056454

IUPACN-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide
SMILESCC(=N\NC(=O)c1cccs1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19N5O5S3/c1-14(22-24-19(26)18-8-5-13-31-18)20(32(27,28)16-6-3-2-4-7-16)25-23-15-9-11-17(12-10-15)33(21,29)30/h2-13,23H,1H3,(H,24,26)(H2,21,29,30)/b22-14+,25-20-
InChIKeyUMKXGWQQDXVZPO-WRXXGNJUSA-N
MW505.60 g/mol
LogP2.40
Rot. Bonds7

About N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide

N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide (PubChem CID 73056454) has the molecular formula C20H19N5O5S3 and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide
PubChem CID73056454
Molecular FormulaC20H19N5O5S3
Molecular Weight505.60 g/mol
Exact Mass505.05
IUPAC NameN-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide
SMILESCC(=N\NC(=O)c1cccs1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19N5O5S3/c1-14(22-24-19(26)18-8-5-13-31-18)20(32(27,28)16-6-3-2-4-7-16)25-23-15-9-11-17(12-10-15)33(21,29)30/h2-13,23H,1H3,(H,24,26)(H2,21,29,30)/b22-14+,25-20-
InChIKeyUMKXGWQQDXVZPO-WRXXGNJUSA-N
XLogP2.40
TPSA160.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide (CID 73056454) is N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide is CC(=N\NC(=O)c1cccs1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide?
The InChIKey is UMKXGWQQDXVZPO-WRXXGNJUSA-N. The full InChI is InChI=1S/C20H19N5O5S3/c1-14(22-24-19(26)18-8-5-13-31-18)20(32(27,28)16-6-3-2-4-7-16)25-23-15-9-11-17(12-10-15)33(21,29)30/h2-13,23H,1H3,(H,24,26)(H2,21,29,30)/b22-14+,25-20-.
What are the key properties of N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide?
N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-sulfamoylphenyl)hydrazinylidene]propan-2-ylidene]amino]thiophene-2-carboxamide is sourced from PubChem (CID 73056454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).