N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide

C21H22N2O5S — CID 10001843

IUPACN-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
InChIKeyBHBGOKVZFAQJAD-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.23
Rot. Bonds7

About N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide

N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide (PubChem CID 10001843) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide
PubChem CID10001843
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24)
InChIKeyBHBGOKVZFAQJAD-UHFFFAOYSA-N
XLogP2.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide?
The IUPAC name of N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide (CID 10001843) is N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide?
The canonical SMILES for N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide is C#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide?
The InChIKey is BHBGOKVZFAQJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-2-14-23-15-6-13-21(23,20(24)22-25)16-29(26,27)19-11-9-18(10-12-19)28-17-7-4-3-5-8-17/h1,3-5,7-12,25H,6,13-16H2,(H,22,24).
What are the key properties of N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide?
N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10001843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).