N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide

C17H19N3O5S — CID 46043808

IUPACN-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN1OCC(S(=O)(=O)NCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-19-17(14-8-5-9-15(10-14)20(21)22)16(12-25-19)26(23,24)18-11-13-6-3-2-4-7-13/h2-10,16-18H,11-12H2,1H3
InChIKeyYTMIIJISNYNQAZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.00
Rot. Bonds6

About N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide

N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide (PubChem CID 46043808) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
PubChem CID46043808
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN1OCC(S(=O)(=O)NCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-19-17(14-8-5-9-15(10-14)20(21)22)16(12-25-19)26(23,24)18-11-13-6-3-2-4-7-13/h2-10,16-18H,11-12H2,1H3
InChIKeyYTMIIJISNYNQAZ-UHFFFAOYSA-N
XLogP2.00
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
CID 129421174
2-methyl-3-phenyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 46071276
(3S,4R)-2-methyl-3-(3-phenoxyphenyl)-N-prop-2-enyl-1,2-oxazolidine-4-sulfonamide
CID 100898283
(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 93000329
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
(3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 93000624
3-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869493
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide (CID 46043808) is N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide is CN1OCC(S(=O)(=O)NCc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide?
The InChIKey is YTMIIJISNYNQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-19-17(14-8-5-9-15(10-14)20(21)22)16(12-25-19)26(23,24)18-11-13-6-3-2-4-7-13/h2-10,16-18H,11-12H2,1H3.
What are the key properties of N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide?
N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide has a molecular weight of 377.42 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 46043808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).