N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide

C21H27NO6S — CID 90684282

IUPACN-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(-c2ccc(OCCCO)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H27NO6S/c1-21(20(24)22-25,29(2,26)27)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)28-15-3-14-23/h4-11,23,25H,3,12-15H2,1-2H3,(H,22,24)
InChIKeyQPODNOKKTULOKJ-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.36
Rot. Bonds10

About N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide

N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 90684282) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID90684282
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC NameN-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(-c2ccc(OCCCO)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H27NO6S/c1-21(20(24)22-25,29(2,26)27)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)28-15-3-14-23/h4-11,23,25H,3,12-15H2,1-2H3,(H,22,24)
InChIKeyQPODNOKKTULOKJ-UHFFFAOYSA-N
XLogP2.36
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide (CID 90684282) is N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide is CC(CCc1ccc(-c2ccc(OCCCO)cc2)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is QPODNOKKTULOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-21(20(24)22-25,29(2,26)27)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)28-15-3-14-23/h4-11,23,25H,3,12-15H2,1-2H3,(H,22,24).
What are the key properties of N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide?
N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 421.52 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(3-hydroxypropoxy)phenyl]phenyl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 90684282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).