butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

C15H20N2O7S — CID 51050517

IUPACbutyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCCCCOC(=O)CC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O7S/c1-2-3-9-24-15(18)11-14-16(8-10-23-14)25(21,22)13-6-4-12(5-7-13)17(19)20/h4-7,14H,2-3,8-11H2,1H3
InChIKeyRSDFDEWGDSLJII-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.68
Rot. Bonds8

About butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 51050517) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID51050517
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Namebutyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCCCCOC(=O)CC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O7S/c1-2-3-9-24-15(18)11-14-16(8-10-23-14)25(21,22)13-6-4-12(5-7-13)17(19)20/h4-7,14H,2-3,8-11H2,1H3
InChIKeyRSDFDEWGDSLJII-UHFFFAOYSA-N
XLogP1.68
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140179
N'-[(4-methylphenyl)methyl]-N-[[(2R)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140159
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
N'-[(4-fluorophenyl)methyl]-N-[[(2R)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140168
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561403
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298121
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 25258678
(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 178194886
butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186949
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 140882354

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 51050517) is butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is CCCCOC(=O)CC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is RSDFDEWGDSLJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-2-3-9-24-15(18)11-14-16(8-10-23-14)25(21,22)13-6-4-12(5-7-13)17(19)20/h4-7,14H,2-3,8-11H2,1H3.
What are the key properties of butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 372.40 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 51050517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).