3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide

C33H36N4O6S — CID 11399358

IUPAC3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
SMILESCOc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C33H36N4O6S/c1-43-30-16-12-26(13-17-30)20-22-37(23-21-32(38)35-40)44(41,42)31-18-14-29(15-19-31)34-33(39)36(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28/h2-19,40H,20-25H2,1H3,(H,34,39)(H,35,38)
InChIKeyLYCZLLQDTLTBDK-UHFFFAOYSA-N
MW616.74 g/mol
LogP5.06
Rot. Bonds14

About 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide

3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide (PubChem CID 11399358) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
PubChem CID11399358
Molecular FormulaC33H36N4O6S
Molecular Weight616.74 g/mol
Exact Mass616.24
IUPAC Name3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
SMILESCOc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C33H36N4O6S/c1-43-30-16-12-26(13-17-30)20-22-37(23-21-32(38)35-40)44(41,42)31-18-14-29(15-19-31)34-33(39)36(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28/h2-19,40H,20-25H2,1H3,(H,34,39)(H,35,38)
InChIKeyLYCZLLQDTLTBDK-UHFFFAOYSA-N
XLogP5.06
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.06
H-Bond Donors ≤ 53
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

3-[[4-(benzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 9828276
N-hydroxy-3-[2-(4-methoxyphenyl)ethyl-[4-(phenylcarbamoylamino)phenyl]sulfonylamino]propanamide
CID 9849291
N-hydroxy-3-[2-(4-methoxyphenyl)ethyl-[4-(methylcarbamoylamino)phenyl]sulfonylamino]propanamide
CID 9868381
N-[4-[[3-(hydroxyamino)-3-oxopropyl]-[2-(4-methoxyphenyl)ethyl]sulfamoyl]phenyl]benzamide
CID 9870477
N-hydroxy-3-[2-(4-methoxyphenyl)ethyl-[4-(2-phenylethylcarbamoylamino)phenyl]sulfonylamino]propanamide
CID 9915263
3-[[4-(benzenesulfonamido)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 9936924
3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 11857267
3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 71459448
N-[4-[(4-methoxyphenyl)methylsulfamoyl]phenyl]piperidine-1-carboxamide
CID 6459052
N-hydroxy-3-[2-(4-methoxyphenyl)ethyl-[4-[(4-phenylphenyl)carbamoylamino]phenyl]sulfonylamino]propanamide
CID 9873209
(2S,3R)-3-N-hydroxy-2-methyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyl-1-N-phenylpiperazine-1,3-dicarboxamide
CID 44339648
N-hydroxy-3-[2-(4-methoxyphenyl)ethyl-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]propanamide
CID 71452286

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The IUPAC name of 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide (CID 11399358) is 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide.
What is the SMILES notation for 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The canonical SMILES for 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide is COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The InChIKey is LYCZLLQDTLTBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-43-30-16-12-26(13-17-30)20-22-37(23-21-32(38)35-40)44(41,42)31-18-14-29(15-19-31)34-33(39)36(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28/h2-19,40H,20-25H2,1H3,(H,34,39)(H,35,38).
What are the key properties of 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide has a molecular weight of 616.74 g/mol, XLogP of 5.06, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide is sourced from PubChem (CID 11399358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).