[4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate

C22H22N4O8S2 — CID 142590055

IUPAC[4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate
SMILESC[C@H](NS(=O)(=O)c1cccnc1)C(=O)Oc1ccc(OC(=O)[C@H](C)NS(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C22H22N4O8S2/c1-15(25-35(29,30)19-5-3-11-23-13-19)21(27)33-17-7-9-18(10-8-17)34-22(28)16(2)26-36(31,32)20-6-4-12-24-14-20/h3-16,25-26H,1-2H3/t15-,16-/m0/s1
InChIKeyPHMUTGPANZHFOB-HOTGVXAUSA-N
MW534.57 g/mol
LogP1.02
Rot. Bonds10

About [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate

[4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate (PubChem CID 142590055) has the molecular formula C22H22N4O8S2 and a molecular weight of 534.57 g/mol. Its IUPAC name is [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate
PubChem CID142590055
Molecular FormulaC22H22N4O8S2
Molecular Weight534.57 g/mol
Exact Mass534.09
IUPAC Name[4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate
SMILESC[C@H](NS(=O)(=O)c1cccnc1)C(=O)Oc1ccc(OC(=O)[C@H](C)NS(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C22H22N4O8S2/c1-15(25-35(29,30)19-5-3-11-23-13-19)21(27)33-17-7-9-18(10-8-17)34-22(28)16(2)26-36(31,32)20-6-4-12-24-14-20/h3-16,25-26H,1-2H3/t15-,16-/m0/s1
InChIKeyPHMUTGPANZHFOB-HOTGVXAUSA-N
XLogP1.02
TPSA170.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl) 2-(pyridin-3-ylsulfonylamino)propanoate
CID 166949920
2-(pyridin-3-ylsulfonylamino)propanoic acid
CID 24691769
N-(4-hydroxybutan-2-yl)pyridine-3-sulfonamide
CID 115477930
N-(1-hydroxy-3-methylbutan-2-yl)pyridine-3-sulfonamide
CID 79256160
N-(1-chloropropan-2-yl)pyridine-3-sulfonamide
CID 65030805
N-(1-amino-4-methylpentan-2-yl)pyridine-3-sulfonamide
CID 63767546
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55939073
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 24538493
methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
(2R)-2-(pyridin-3-ylsulfonylamino)pentanoic acid
CID 104935414
N-[(2S)-1-aminohexan-2-yl]pyridine-3-sulfonamide
CID 97225499

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate?
The IUPAC name of [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate (CID 142590055) is [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate.
What is the SMILES notation for [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate?
The canonical SMILES for [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate is C[C@H](NS(=O)(=O)c1cccnc1)C(=O)Oc1ccc(OC(=O)[C@H](C)NS(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate?
The InChIKey is PHMUTGPANZHFOB-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H22N4O8S2/c1-15(25-35(29,30)19-5-3-11-23-13-19)21(27)33-17-7-9-18(10-8-17)34-22(28)16(2)26-36(31,32)20-6-4-12-24-14-20/h3-16,25-26H,1-2H3/t15-,16-/m0/s1.
What are the key properties of [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate?
[4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate has a molecular weight of 534.57 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(pyridin-3-ylsulfonylamino)propanoyl]oxyphenyl] (2S)-2-(pyridin-3-ylsulfonylamino)propanoate is sourced from PubChem (CID 142590055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).