1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride

C28H36ClN3O7S — CID 159120672

IUPAC1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCOc1ccc(/C(C=NO)=C/CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1.Cl
InChIInChI=1S/C28H35N3O7S.ClH/c1-37-24-9-5-21(6-10-24)22(20-29-33)4-2-3-19-38-25-11-13-26(14-12-25)39(35,36)28(27(32)30-34)15-17-31(18-16-28)23-7-8-23;/h4-6,9-14,20,23,33-34H,2-3,7-8,15-19H2,1H3,(H,30,32);1H/b22-4+,29-20?;
InChIKeyVTYQDFMTQBUPJX-UCDHCIHVSA-N
MW594.13 g/mol
LogP4.10
Rot. Bonds12

About 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride

1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride (PubChem CID 159120672) has the molecular formula C28H36ClN3O7S and a molecular weight of 594.13 g/mol. Its IUPAC name is 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
PubChem CID159120672
Molecular FormulaC28H36ClN3O7S
Molecular Weight594.13 g/mol
Exact Mass593.20
IUPAC Name1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCOc1ccc(/C(C=NO)=C/CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1.Cl
InChIInChI=1S/C28H35N3O7S.ClH/c1-37-24-9-5-21(6-10-24)22(20-29-33)4-2-3-19-38-25-11-13-26(14-12-25)39(35,36)28(27(32)30-34)15-17-31(18-16-28)23-7-8-23;/h4-6,9-14,20,23,33-34H,2-3,7-8,15-19H2,1H3,(H,30,32);1H/b22-4+,29-20?;
InChIKeyVTYQDFMTQBUPJX-UCDHCIHVSA-N
XLogP4.10
TPSA137.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.13
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
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CID 159561096
1-cyclopropyl-N-hydroxy-4-[4-[3-(3-piperidin-1-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620249
4-[4-[(Z)-4-cyano-4-(4-methoxyphenyl)but-3-enoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620695
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
N-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 54140818
1-ethyl-N-hydroxy-4-[4-[4-(4-hydroxybutoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623126
5-[4-(4-acetyl-1-cyclopropylpiperidin-4-yl)sulfonylphenoxy]-1-[4-(dimethylamino)phenyl]pentan-1-one;ethane;methane;methanethiol
CID 142895688
N-hydroxy-4-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide
CID 22707846
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
4-[4-[3-[[amino-(4-methoxyphenyl)methylidene]amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-[[amino(phenyl)methylidene]amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;molecular hydrogen
CID 160761493
1-cyclopropyl-N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10481095

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride (CID 159120672) is 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride is COc1ccc(/C(C=NO)=C/CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1.Cl.
What is the InChIKey of 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is VTYQDFMTQBUPJX-UCDHCIHVSA-N. The full InChI is InChI=1S/C28H35N3O7S.ClH/c1-37-24-9-5-21(6-10-24)22(20-29-33)4-2-3-19-38-25-11-13-26(14-12-25)39(35,36)28(27(32)30-34)15-17-31(18-16-28)23-7-8-23;/h4-6,9-14,20,23,33-34H,2-3,7-8,15-19H2,1H3,(H,30,32);1H/b22-4+,29-20?;.
What are the key properties of 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride?
1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 594.13 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-hydroxy-4-[4-[(Z)-6-hydroxyimino-5-(4-methoxyphenyl)hex-4-enoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 159120672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).