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

C25H27ClN4O6S — CID 11857267

IUPAC3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
SMILESCOc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H27ClN4O6S/c1-36-22-10-2-18(3-11-22)14-16-30(17-15-24(31)29-33)37(34,35)23-12-8-21(9-13-23)28-25(32)27-20-6-4-19(26)5-7-20/h2-13,33H,14-17H2,1H3,(H,29,31)(H2,27,28,32)
InChIKeyURNDLUZKMFHORX-UHFFFAOYSA-N
MW547.03 g/mol
LogP4.12
Rot. Bonds11

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

3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide (PubChem CID 11857267) has the molecular formula C25H27ClN4O6S and a molecular weight of 547.03 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
PubChem CID11857267
Molecular FormulaC25H27ClN4O6S
Molecular Weight547.03 g/mol
Exact Mass546.13
IUPAC Name3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
SMILESCOc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H27ClN4O6S/c1-36-22-10-2-18(3-11-22)14-16-30(17-15-24(31)29-33)37(34,35)23-12-8-21(9-13-23)28-25(32)27-20-6-4-19(26)5-7-20/h2-13,33H,14-17H2,1H3,(H,29,31)(H2,27,28,32)
InChIKeyURNDLUZKMFHORX-UHFFFAOYSA-N
XLogP4.12
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 54.12
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

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-(dibenzylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 11399358
3-[[4-(diphenylcarbamoylamino)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 71459448
N-hydroxy-3-[2-(4-methoxyphenyl)ethyl-[4-[(4-phenylphenyl)carbamoylamino]phenyl]sulfonylamino]propanamide
CID 9873209
N-hydroxy-3-[2-(4-methoxyphenyl)ethyl-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]propanamide
CID 71452286
N-hydroxy-3-[[4-[(4-methoxyphenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanamide
CID 71455821
1-[4-[Benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea
CID 127029487

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The IUPAC name of 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide (CID 11857267) is 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide.
What is the SMILES notation for 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The canonical SMILES for 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide is COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
The InChIKey is URNDLUZKMFHORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O6S/c1-36-22-10-2-18(3-11-22)14-16-30(17-15-24(31)29-33)37(34,35)23-12-8-21(9-13-23)28-25(32)27-20-6-4-19(26)5-7-20/h2-13,33H,14-17H2,1H3,(H,29,31)(H2,27,28,32).
What are the key properties of 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide?
3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide has a molecular weight of 547.03 g/mol, XLogP of 4.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide is sourced from PubChem (CID 11857267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).