N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide

C25H23N3O5S2 — CID 73127857

IUPACN-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3sc(C(=O)NO)cc3c2)cc1
InChIInChI=1S/C25H23N3O5S2/c1-16-7-10-20(11-8-16)35(32,33)28-21(13-17-5-3-2-4-6-17)24(29)26-19-9-12-22-18(14-19)15-23(34-22)25(30)27-31/h2-12,14-15,21,28,31H,13H2,1H3,(H,26,29)(H,27,30)
InChIKeyJKQLUUFUDZOABW-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.86
Rot. Bonds8

About N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide

N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide (PubChem CID 73127857) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide
PubChem CID73127857
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC NameN-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3sc(C(=O)NO)cc3c2)cc1
InChIInChI=1S/C25H23N3O5S2/c1-16-7-10-20(11-8-16)35(32,33)28-21(13-17-5-3-2-4-6-17)24(29)26-19-9-12-22-18(14-19)15-23(34-22)25(30)27-31/h2-12,14-15,21,28,31H,13H2,1H3,(H,26,29)(H,27,30)
InChIKeyJKQLUUFUDZOABW-UHFFFAOYSA-N
XLogP3.86
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(benzylamino)-3-phenylpropanoyl]amino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 73128388
N-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3335018
(2R)-N-(3-chloro-4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208439
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 41374212
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 15336479
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
CID 171980397
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide (CID 73127857) is N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3sc(C(=O)NO)cc3c2)cc1.
What is the InChIKey of N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide?
The InChIKey is JKQLUUFUDZOABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-16-7-10-20(11-8-16)35(32,33)28-21(13-17-5-3-2-4-6-17)24(29)26-19-9-12-22-18(14-19)15-23(34-22)25(30)27-31/h2-12,14-15,21,28,31H,13H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide?
N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 73127857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).