3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide

C21H26N4O4S — CID 70086159

IUPAC3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(CNCS(=O)(=O)c3ccc(C(C)C)cc3)OC2=O)c1
InChIInChI=1S/C21H26N4O4S/c1-14(2)15-6-8-19(9-7-15)30(27,28)13-24-11-18-12-25(21(26)29-18)17-5-3-4-16(10-17)20(22)23/h3-10,14,18,24H,11-13H2,1-2H3,(H3,22,23)
InChIKeyHXZJDCYNIZZTOF-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.44
Rot. Bonds8

About 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide

3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 70086159) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID70086159
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(CNCS(=O)(=O)c3ccc(C(C)C)cc3)OC2=O)c1
InChIInChI=1S/C21H26N4O4S/c1-14(2)15-6-8-19(9-7-15)30(27,28)13-24-11-18-12-25(21(26)29-18)17-5-3-4-16(10-17)20(22)23/h3-10,14,18,24H,11-13H2,1-2H3,(H3,22,23)
InChIKeyHXZJDCYNIZZTOF-UHFFFAOYSA-N
XLogP2.44
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-oxo-5-[[(2,4,6-trimethylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 70075003
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 158915368
3-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-(4-methoxyphenyl)benzamide
CID 91531422
N-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 16922519
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
3-[5-[[2,4-dichloro-6-(piperidin-1-ylmethyl)phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10195577
[5-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-2-(phenylcarbamoyl)phenyl] acetate
CID 142248414
4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54229728
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid
CID 19356312
4-methoxy-N-[[3-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzenesulfonamide
CID 16922728
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 70086159) is 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(CNCS(=O)(=O)c3ccc(C(C)C)cc3)OC2=O)c1.
What is the InChIKey of 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is HXZJDCYNIZZTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14(2)15-6-8-19(9-7-15)30(27,28)13-24-11-18-12-25(21(26)29-18)17-5-3-4-16(10-17)20(22)23/h3-10,14,18,24H,11-13H2,1-2H3,(H3,22,23).
What are the key properties of 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide?
3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 430.53 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-5-[[(4-propan-2-ylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 70086159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).