N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide

C27H31N3O5S — CID 18425188

IUPACN-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NO)cc2)cc1
InChIInChI=1S/C27H31N3O5S/c1-2-3-5-8-20-11-13-22(14-12-20)26(31)28-23-15-17-24(18-16-23)36(34,35)30-25(27(32)29-33)19-21-9-6-4-7-10-21/h4,6-7,9-18,25,30,33H,2-3,5,8,19H2,1H3,(H,28,31)(H,29,32)
InChIKeySAXMLXSVTLWZLO-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.07
Rot. Bonds12

About N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide

N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide (PubChem CID 18425188) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide
PubChem CID18425188
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NO)cc2)cc1
InChIInChI=1S/C27H31N3O5S/c1-2-3-5-8-20-11-13-22(14-12-20)26(31)28-23-15-17-24(18-16-23)36(34,35)30-25(27(32)29-33)19-21-9-6-4-7-10-21/h4,6-7,9-18,25,30,33H,2-3,5,8,19H2,1H3,(H,28,31)(H,29,32)
InChIKeySAXMLXSVTLWZLO-UHFFFAOYSA-N
XLogP4.07
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369
N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
CID 171980397
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2R)-N-hydroxy-3-phenyl-2-[(4-propoxyphenyl)sulfonylamino]propanamide
CID 86624467
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate
CID 54050966
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
4-(2-ethylbutanoylamino)-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17309261
N-(4-butylphenyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 43006853

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide?
The IUPAC name of N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide (CID 18425188) is N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide.
What is the SMILES notation for N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide?
The canonical SMILES for N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NO)cc2)cc1.
What is the InChIKey of N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide?
The InChIKey is SAXMLXSVTLWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-2-3-5-8-20-11-13-22(14-12-20)26(31)28-23-15-17-24(18-16-23)36(34,35)30-25(27(32)29-33)19-21-9-6-4-7-10-21/h4,6-7,9-18,25,30,33H,2-3,5,8,19H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide?
N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide has a molecular weight of 509.63 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide is sourced from PubChem (CID 18425188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).