N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide

C29H36N2O6S2 — CID 142895648

IUPACN-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3cccc(-c4cccs4)c3)cc2)CC1C
InChIInChI=1S/C29H36N2O6S2/c1-22-21-29(28(32)30-33,14-15-31(22)16-18-36-2)39(34,35)26-12-10-25(11-13-26)37-17-4-7-23-6-3-8-24(20-23)27-9-5-19-38-27/h3,5-6,8-13,19-20,22,33H,4,7,14-18,21H2,1-2H3,(H,30,32)
InChIKeyWOTPATSMVPHQRT-UHFFFAOYSA-N
MW572.75 g/mol
LogP4.58
Rot. Bonds12

About N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide

N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 142895648) has the molecular formula C29H36N2O6S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID142895648
Molecular FormulaC29H36N2O6S2
Molecular Weight572.75 g/mol
Exact Mass572.20
IUPAC NameN-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3cccc(-c4cccs4)c3)cc2)CC1C
InChIInChI=1S/C29H36N2O6S2/c1-22-21-29(28(32)30-33,14-15-31(22)16-18-36-2)39(34,35)26-12-10-25(11-13-26)37-17-4-7-23-6-3-8-24(20-23)27-9-5-19-38-27/h3,5-6,8-13,19-20,22,33H,4,7,14-18,21H2,1-2H3,(H,30,32)
InChIKeyWOTPATSMVPHQRT-UHFFFAOYSA-N
XLogP4.58
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 142895648) is N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide is COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3cccc(-c4cccs4)c3)cc2)CC1C.
What is the InChIKey of N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is WOTPATSMVPHQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S2/c1-22-21-29(28(32)30-33,14-15-31(22)16-18-36-2)39(34,35)26-12-10-25(11-13-26)37-17-4-7-23-6-3-8-24(20-23)27-9-5-19-38-27/h3,5-6,8-13,19-20,22,33H,4,7,14-18,21H2,1-2H3,(H,30,32).
What are the key properties of N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 572.75 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(2-methoxyethyl)-2-methyl-4-[4-[3-(3-thiophen-2-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 142895648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).