N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide

C21H26N2O4S2 — CID 22485358

IUPACN-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C21H26N2O4S2/c1-16(2)23-14-12-21(13-15-23,20(24)22-25)29(26,27)19-10-8-18(9-11-19)28-17-6-4-3-5-7-17/h3-11,16,25H,12-15H2,1-2H3,(H,22,24)
InChIKeyHEBXVVLAERDJDA-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.36
Rot. Bonds6

About N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide

N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide (PubChem CID 22485358) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide
PubChem CID22485358
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC NameN-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C21H26N2O4S2/c1-16(2)23-14-12-21(13-15-23,20(24)22-25)29(26,27)19-10-8-18(9-11-19)28-17-6-4-3-5-7-17/h3-11,16,25H,12-15H2,1-2H3,(H,22,24)
InChIKeyHEBXVVLAERDJDA-UHFFFAOYSA-N
XLogP3.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.36
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-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide (CID 22485358) is N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide is CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1.
What is the InChIKey of N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is HEBXVVLAERDJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-16(2)23-14-12-21(13-15-23,20(24)22-25)29(26,27)19-10-8-18(9-11-19)28-17-6-4-3-5-7-17/h3-11,16,25H,12-15H2,1-2H3,(H,22,24).
What are the key properties of N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide?
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 22485358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).