N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide

C18H22N6O7S — CID 18561412

IUPACN-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N6O7S/c25-17(20-6-1-8-22-9-7-19-13-22)18(26)21-12-16-23(10-11-31-16)32(29,30)15-4-2-14(3-5-15)24(27)28/h2-5,7,9,13,16H,1,6,8,10-12H2,(H,20,25)(H,21,26)
InChIKeyCLARASCAUBTJAX-UHFFFAOYSA-N
MW466.48 g/mol
LogP-0.54
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide

N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (PubChem CID 18561412) has the molecular formula C18H22N6O7S and a molecular weight of 466.48 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
PubChem CID18561412
Molecular FormulaC18H22N6O7S
Molecular Weight466.48 g/mol
Exact Mass466.13
IUPAC NameN-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N6O7S/c25-17(20-6-1-8-22-9-7-19-13-22)18(26)21-12-16-23(10-11-31-16)32(29,30)15-4-2-14(3-5-15)24(27)28/h2-5,7,9,13,16H,1,6,8,10-12H2,(H,20,25)(H,21,26)
InChIKeyCLARASCAUBTJAX-UHFFFAOYSA-N
XLogP-0.54
TPSA165.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (CID 18561412) is N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The InChIKey is CLARASCAUBTJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O7S/c25-17(20-6-1-8-22-9-7-19-13-22)18(26)21-12-16-23(10-11-31-16)32(29,30)15-4-2-14(3-5-15)24(27)28/h2-5,7,9,13,16H,1,6,8,10-12H2,(H,20,25)(H,21,26).
What are the key properties of N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide has a molecular weight of 466.48 g/mol, XLogP of -0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-N'-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 18561412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).