N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C20H20BrN3O5S — CID 91242447

IUPACN-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESO=C(Nc1ccc(Br)cn1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H20BrN3O5S/c21-14-3-8-18(22-11-14)23-20(25)19(24-29-15-9-10-28-12-15)13-1-4-16(5-2-13)30(26,27)17-6-7-17/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,22,23,25)/t15-/m1/s1
InChIKeyRKHMITOKIVQGRA-OAHLLOKOSA-N
MW494.37 g/mol
LogP2.93
Rot. Bonds7

About N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91242447) has the molecular formula C20H20BrN3O5S and a molecular weight of 494.37 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID91242447
Molecular FormulaC20H20BrN3O5S
Molecular Weight494.37 g/mol
Exact Mass493.03
IUPAC NameN-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESO=C(Nc1ccc(Br)cn1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H20BrN3O5S/c21-14-3-8-18(22-11-14)23-20(25)19(24-29-15-9-10-28-12-15)13-1-4-16(5-2-13)30(26,27)17-6-7-17/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,22,23,25)/t15-/m1/s1
InChIKeyRKHMITOKIVQGRA-OAHLLOKOSA-N
XLogP2.93
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 90970313
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91433780
2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91110485
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 143392760
2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91423736
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91529865
2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91291332
2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91463326
2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91185236
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 91389955
2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90942609

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91242447) is N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is O=C(Nc1ccc(Br)cn1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is RKHMITOKIVQGRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20BrN3O5S/c21-14-3-8-18(22-11-14)23-20(25)19(24-29-15-9-10-28-12-15)13-1-4-16(5-2-13)30(26,27)17-6-7-17/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,22,23,25)/t15-/m1/s1.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 494.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91242447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).