(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide

C19H23N3O6S — CID 129421174

IUPAC(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCOc1ccccc1CCNS(=O)(=O)[C@H]1CON(C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6S/c1-21-19(15-7-5-8-16(12-15)22(23)24)18(13-28-21)29(25,26)20-11-10-14-6-3-4-9-17(14)27-2/h3-9,12,18-20H,10-11,13H2,1-2H3/t18-,19-/m0/s1
InChIKeyUARRWJKMGPKKDW-OALUTQOASA-N
MW421.48 g/mol
LogP2.05
Rot. Bonds8

About (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide

(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide (PubChem CID 129421174) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
PubChem CID129421174
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCOc1ccccc1CCNS(=O)(=O)[C@H]1CON(C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6S/c1-21-19(15-7-5-8-16(12-15)22(23)24)18(13-28-21)29(25,26)20-11-10-14-6-3-4-9-17(14)27-2/h3-9,12,18-20H,10-11,13H2,1-2H3/t18-,19-/m0/s1
InChIKeyUARRWJKMGPKKDW-OALUTQOASA-N
XLogP2.05
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
CID 46043808
N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-4-sulfonamide
CID 46071110
2-methyl-3-phenyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 46071276
N-[3-(2-methoxyphenyl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 99955697
3-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869493
N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 46652275
(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 93000329
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 19649684
(3S,4R)-2-methyl-3-(3-phenoxyphenyl)-N-prop-2-enyl-1,2-oxazolidine-4-sulfonamide
CID 100898283
(3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124776120

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide (CID 129421174) is (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide is COc1ccccc1CCNS(=O)(=O)[C@H]1CON(C)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide?
The InChIKey is UARRWJKMGPKKDW-OALUTQOASA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-21-19(15-7-5-8-16(12-15)22(23)24)18(13-28-21)29(25,26)20-11-10-14-6-3-4-9-17(14)27-2/h3-9,12,18-20H,10-11,13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide?
(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide has a molecular weight of 421.48 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 129421174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).