4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride

C26H39ClN4O5S — CID 160871123

IUPAC4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
SMILESCCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccc[nH]4)CC3)CC2)cc1.Cl
InChIInChI=1S/C26H38N4O5S.ClH/c1-2-3-19-35-24-8-6-21(7-9-24)22-10-15-30(16-11-22)36(33,34)26(25(31)28-32)12-17-29(18-13-26)20-23-5-4-14-27-23;/h4-9,14,22,27,32H,2-3,10-13,15-20H2,1H3,(H,28,31);1H
InChIKeyLVJCEZMJPCVCLG-UHFFFAOYSA-N
MW555.14 g/mol
LogP3.66
Rot. Bonds10

About 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride

4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 160871123) has the molecular formula C26H39ClN4O5S and a molecular weight of 555.14 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
PubChem CID160871123
Molecular FormulaC26H39ClN4O5S
Molecular Weight555.14 g/mol
Exact Mass554.23
IUPAC Name4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
SMILESCCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccc[nH]4)CC3)CC2)cc1.Cl
InChIInChI=1S/C26H38N4O5S.ClH/c1-2-3-19-35-24-8-6-21(7-9-24)22-10-15-30(16-11-22)36(33,34)26(25(31)28-32)12-17-29(18-13-26)20-23-5-4-14-27-23;/h4-9,14,22,27,32H,2-3,10-13,15-20H2,1H3,(H,28,31);1H
InChIKeyLVJCEZMJPCVCLG-UHFFFAOYSA-N
XLogP3.66
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.14
LogP ≤ 53.66
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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Related Compounds

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N-hydroxy-2-(pyridin-2-ylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbutanamide
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CID 22646713
2-(R)-{4-[5-(4-Fluorophenyl)pyridin-2-yloxy]piperidine-1-sulfonylmethyl}-N-hydroxy-3-methylbutyramide
CID 23519741
1-[5-(4-Methoxyphenyl)-4-methyl-1,1-dioxido-3-isothiazolyl]-N-(2-pyridinylmethyl)-4-piperidinecarboxamide
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CID 132458006
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N-hydroxy-4-[4-[5-[(2Z)-2-hydroxyiminopropoxy]-2-pyridinyl]piperidin-1-yl]sulfonyloxane-4-carboxamide
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(E)-N-hydroxy-3-[1-[4-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
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4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
CID 21068818

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride (CID 160871123) is 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride is CCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccc[nH]4)CC3)CC2)cc1.Cl.
What is the InChIKey of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is LVJCEZMJPCVCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S.ClH/c1-2-3-19-35-24-8-6-21(7-9-24)22-10-15-30(16-11-22)36(33,34)26(25(31)28-32)12-17-29(18-13-26)20-23-5-4-14-27-23;/h4-9,14,22,27,32H,2-3,10-13,15-20H2,1H3,(H,28,31);1H.
What are the key properties of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride?
4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 555.14 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 160871123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).