(2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol

C18H22N4O5S — CID 99794893

IUPAC(2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccn2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H22N4O5S/c23-13-15(11-14-5-1-2-8-19-14)20-17-7-6-16(22(24)25)12-18(17)28(26,27)21-9-3-4-10-21/h1-2,5-8,12,15,20,23H,3-4,9-11,13H2/t15-/m0/s1
InChIKeyUNEIFYMYVZWGCB-HNNXBMFYSA-N
MW406.46 g/mol
LogP1.79
Rot. Bonds8

About (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol

(2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol (PubChem CID 99794893) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol
PubChem CID99794893
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name(2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccn2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H22N4O5S/c23-13-15(11-14-5-1-2-8-19-14)20-17-7-6-16(22(24)25)12-18(17)28(26,27)21-9-3-4-10-21/h1-2,5-8,12,15,20,23H,3-4,9-11,13H2/t15-/m0/s1
InChIKeyUNEIFYMYVZWGCB-HNNXBMFYSA-N
XLogP1.79
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794892
(2R)-2-(4-fluoro-2-nitroanilino)-3-pyridin-2-ylpropan-1-ol
CID 99794888
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
CID 4789527
4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 51160226
4-nitro-N-(2-pyrazol-1-ylethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133270385
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol
CID 102557683
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol?
The IUPAC name of (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol (CID 99794893) is (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol.
What is the SMILES notation for (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol?
The canonical SMILES for (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol is O=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccn2)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol?
The InChIKey is UNEIFYMYVZWGCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c23-13-15(11-14-5-1-2-8-19-14)20-17-7-6-16(22(24)25)12-18(17)28(26,27)21-9-3-4-10-21/h1-2,5-8,12,15,20,23H,3-4,9-11,13H2/t15-/m0/s1.
What are the key properties of (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol?
(2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol has a molecular weight of 406.46 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol is sourced from PubChem (CID 99794893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).