4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide

C24H27N3O9S — CID 98425371

IUPAC4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide
SMILESCOc1cc(-c2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)no2)cc(OC)c1OC
InChIInChI=1S/C24H27N3O9S/c1-32-22-11-16(12-23(33-2)24(22)34-3)21-13-17(25-36-21)14-26(15-19-5-4-10-35-19)37(30,31)20-8-6-18(7-9-20)27(28)29/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3/t19-/m1/s1
InChIKeySYGPJTURJDWBFP-LJQANCHMSA-N
MW533.56 g/mol
LogP3.65
Rot. Bonds11

About 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide

4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide (PubChem CID 98425371) has the molecular formula C24H27N3O9S and a molecular weight of 533.56 g/mol. Its IUPAC name is 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide
PubChem CID98425371
Molecular FormulaC24H27N3O9S
Molecular Weight533.56 g/mol
Exact Mass533.15
IUPAC Name4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide
SMILESCOc1cc(-c2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)no2)cc(OC)c1OC
InChIInChI=1S/C24H27N3O9S/c1-32-22-11-16(12-23(33-2)24(22)34-3)21-13-17(25-36-21)14-26(15-19-5-4-10-35-19)37(30,31)20-8-6-18(7-9-20)27(28)29/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3/t19-/m1/s1
InChIKeySYGPJTURJDWBFP-LJQANCHMSA-N
XLogP3.65
TPSA143.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3,5-dimethoxy-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 93019656
(2R)-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]propanamide
CID 93019676
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51725760
4-methoxy-3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 112823045
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 17349606
N-[2-methoxy-4-[3-methoxy-4-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]phenyl]phenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43947187
5-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280222
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 46142194
4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42664623
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
CID 3189971
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide (CID 98425371) is 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide is COc1cc(-c2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)no2)cc(OC)c1OC.
What is the InChIKey of 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is SYGPJTURJDWBFP-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N3O9S/c1-32-22-11-16(12-23(33-2)24(22)34-3)21-13-17(25-36-21)14-26(15-19-5-4-10-35-19)37(30,31)20-8-6-18(7-9-20)27(28)29/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3/t19-/m1/s1.
What are the key properties of 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide?
4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 533.56 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98425371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).