(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol

C21H27N3O7S — CID 51980694

IUPAC(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
SMILESCOc1ccccc1CNC[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O7S/c1-30-20-7-3-2-6-16(20)13-22-14-17(25)15-31-21-9-8-18(12-19(21)24(26)27)32(28,29)23-10-4-5-11-23/h2-3,6-9,12,17,22,25H,4-5,10-11,13-15H2,1H3/t17-/m1/s1
InChIKeyBPAIYUVFXUHVBR-QGZVFWFLSA-N
MW465.53 g/mol
LogP1.92
Rot. Bonds11

About (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol

(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol (PubChem CID 51980694) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
PubChem CID51980694
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
SMILESCOc1ccccc1CNC[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O7S/c1-30-20-7-3-2-6-16(20)13-22-14-17(25)15-31-21-9-8-18(12-19(21)24(26)27)32(28,29)23-10-4-5-11-23/h2-3,6-9,12,17,22,25H,4-5,10-11,13-15H2,1H3/t17-/m1/s1
InChIKeyBPAIYUVFXUHVBR-QGZVFWFLSA-N
XLogP1.92
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 24604023
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
(2S)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
CID 9291705
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
CID 55855114
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 32757176
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
N-[2-(difluoromethoxy)phenyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4306342
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol (CID 51980694) is (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol is COc1ccccc1CNC[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol?
The InChIKey is BPAIYUVFXUHVBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-30-20-7-3-2-6-16(20)13-22-14-17(25)15-31-21-9-8-18(12-19(21)24(26)27)32(28,29)23-10-4-5-11-23/h2-3,6-9,12,17,22,25H,4-5,10-11,13-15H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol?
(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol has a molecular weight of 465.53 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 51980694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).