N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide

C17H25N3O7S — CID 10549764

IUPACN-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](O)C(C)C)CC2C(=O)NO)cc1
InChIInChI=1S/C17H25N3O7S/c1-11(2)15(21)17(23)19-8-9-20(14(10-19)16(22)18-24)28(25,26)13-6-4-12(27-3)5-7-13/h4-7,11,14-15,21,24H,8-10H2,1-3H3,(H,18,22)/t14?,15-/m0/s1
InChIKeyCAPSVCHNNRHIDK-LOACHALJSA-N
MW415.47 g/mol
LogP-0.58
Rot. Bonds6

About N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide

N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 10549764) has the molecular formula C17H25N3O7S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
PubChem CID10549764
Molecular FormulaC17H25N3O7S
Molecular Weight415.47 g/mol
Exact Mass415.14
IUPAC NameN-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](O)C(C)C)CC2C(=O)NO)cc1
InChIInChI=1S/C17H25N3O7S/c1-11(2)15(21)17(23)19-8-9-20(14(10-19)16(22)18-24)28(25,26)13-6-4-12(27-3)5-7-13/h4-7,11,14-15,21,24H,8-10H2,1-3H3,(H,18,22)/t14?,15-/m0/s1
InChIKeyCAPSVCHNNRHIDK-LOACHALJSA-N
XLogP-0.58
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide (CID 10549764) is N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](O)C(C)C)CC2C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is CAPSVCHNNRHIDK-LOACHALJSA-N. The full InChI is InChI=1S/C17H25N3O7S/c1-11(2)15(21)17(23)19-8-9-20(14(10-19)16(22)18-24)28(25,26)13-6-4-12(27-3)5-7-13/h4-7,11,14-15,21,24H,8-10H2,1-3H3,(H,18,22)/t14?,15-/m0/s1.
What are the key properties of N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide?
N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 415.47 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(2S)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 10549764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).