N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide

C21H25NO5S2 — CID 20735533

IUPACN-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide
SMILESCCCc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCSCC3)cc2)cc1
InChIInChI=1S/C21H25NO5S2/c1-2-3-16-4-6-17(7-5-16)27-18-8-10-19(11-9-18)29(25,26)21(20(23)22-24)12-14-28-15-13-21/h4-11,24H,2-3,12-15H2,1H3,(H,22,23)
InChIKeyBUUMKEPMGWFSMV-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.98
Rot. Bonds7

About N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide

N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide (PubChem CID 20735533) has the molecular formula C21H25NO5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide
PubChem CID20735533
Molecular FormulaC21H25NO5S2
Molecular Weight435.57 g/mol
Exact Mass435.12
IUPAC NameN-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide
SMILESCCCc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCSCC3)cc2)cc1
InChIInChI=1S/C21H25NO5S2/c1-2-3-16-4-6-17(7-5-16)27-18-8-10-19(11-9-18)29(25,26)21(20(23)22-24)12-14-28-15-13-21/h4-11,24H,2-3,12-15H2,1H3,(H,22,23)
InChIKeyBUUMKEPMGWFSMV-UHFFFAOYSA-N
XLogP3.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide (CID 20735533) is N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide is CCCc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCSCC3)cc2)cc1.
What is the InChIKey of N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide?
The InChIKey is BUUMKEPMGWFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S2/c1-2-3-16-4-6-17(7-5-16)27-18-8-10-19(11-9-18)29(25,26)21(20(23)22-24)12-14-28-15-13-21/h4-11,24H,2-3,12-15H2,1H3,(H,22,23).
What are the key properties of N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide?
N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-(4-propylphenoxy)phenyl]sulfonylthiane-4-carboxamide is sourced from PubChem (CID 20735533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).