(2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide

C16H22N2O5S — CID 10522080

IUPAC(2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-3-4-9-23-13-5-7-14(8-6-13)24(21,22)18-11-12(2)10-15(18)16(19)17-20/h5-8,15,20H,2-4,9-11H2,1H3,(H,17,19)/t15-/m1/s1
InChIKeyWGVFUINCAVSVGT-OAHLLOKOSA-N
MW354.43 g/mol
LogP1.69
Rot. Bonds7

About (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide

(2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 10522080) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide
PubChem CID10522080
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-3-4-9-23-13-5-7-14(8-6-13)24(21,22)18-11-12(2)10-15(18)16(19)17-20/h5-8,15,20H,2-4,9-11H2,1H3,(H,17,19)/t15-/m1/s1
InChIKeyWGVFUINCAVSVGT-OAHLLOKOSA-N
XLogP1.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide (CID 10522080) is (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide is C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1.
What is the InChIKey of (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide?
The InChIKey is WGVFUINCAVSVGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-4-9-23-13-5-7-14(8-6-13)24(21,22)18-11-12(2)10-15(18)16(19)17-20/h5-8,15,20H,2-4,9-11H2,1H3,(H,17,19)/t15-/m1/s1.
What are the key properties of (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide?
(2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 10522080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).