2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol

C21H25N5O5S — CID 135968066

IUPAC2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
SMILESCC[C@@H](Nc1no[n+]([O-])c1Nc1cccc(S(=O)(=O)N2CCCC2)c1O)c1ccccc1
InChIInChI=1S/C21H25N5O5S/c1-2-16(15-9-4-3-5-10-15)22-20-21(26(28)31-24-20)23-17-11-8-12-18(19(17)27)32(29,30)25-13-6-7-14-25/h3-5,8-12,16,23,27H,2,6-7,13-14H2,1H3,(H,22,24)/t16-/m1/s1
InChIKeyOGTJNLPFNJJIQZ-MRXNPFEDSA-N
MW459.53 g/mol
LogP3.10
Rot. Bonds8

About 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol

2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol (PubChem CID 135968066) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol.

Molecular Properties

Compound Name2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
PubChem CID135968066
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
SMILESCC[C@@H](Nc1no[n+]([O-])c1Nc1cccc(S(=O)(=O)N2CCCC2)c1O)c1ccccc1
InChIInChI=1S/C21H25N5O5S/c1-2-16(15-9-4-3-5-10-15)22-20-21(26(28)31-24-20)23-17-11-8-12-18(19(17)27)32(29,30)25-13-6-7-14-25/h3-5,8-12,16,23,27H,2,6-7,13-14H2,1H3,(H,22,24)/t16-/m1/s1
InChIKeyOGTJNLPFNJJIQZ-MRXNPFEDSA-N
XLogP3.10
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
CID 135458366
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide
CID 135968081
[2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 71218685
6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide
CID 135458375
[2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 135441328
2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
CID 148909826
1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 25487466
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-phenylpropyl]benzamide
CID 92672265
3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol
CID 143076827

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?
The IUPAC name of 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol (CID 135968066) is 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol.
What is the SMILES notation for 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?
The canonical SMILES for 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol is CC[C@@H](Nc1no[n+]([O-])c1Nc1cccc(S(=O)(=O)N2CCCC2)c1O)c1ccccc1.
What is the InChIKey of 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?
The InChIKey is OGTJNLPFNJJIQZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-2-16(15-9-4-3-5-10-15)22-20-21(26(28)31-24-20)23-17-11-8-12-18(19(17)27)32(29,30)25-13-6-7-14-25/h3-5,8-12,16,23,27H,2,6-7,13-14H2,1H3,(H,22,24)/t16-/m1/s1.
What are the key properties of 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?
2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol has a molecular weight of 459.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol is sourced from PubChem (CID 135968066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).