3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C18H17N3O8S — CID 19259684

IUPAC3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N(C)C)ccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O8S/c1-19(2)30(26,27)12-5-6-13-17(9-12)29-18(23)20(13)10-15(22)11-4-7-16(28-3)14(8-11)21(24)25/h4-9H,10H2,1-3H3
InChIKeyAQTMLGAOMQCVGA-UHFFFAOYSA-N
MW435.41 g/mol
LogP1.64
Rot. Bonds7

About 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 19259684) has the molecular formula C18H17N3O8S and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID19259684
Molecular FormulaC18H17N3O8S
Molecular Weight435.41 g/mol
Exact Mass435.07
IUPAC Name3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N(C)C)ccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O8S/c1-19(2)30(26,27)12-5-6-13-17(9-12)29-18(23)20(13)10-15(22)11-4-7-16(28-3)14(8-11)21(24)25/h4-9H,10H2,1-3H3
InChIKeyAQTMLGAOMQCVGA-UHFFFAOYSA-N
XLogP1.64
TPSA141.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259612
6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 10071443
2-[6-(dimethylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-methylphenyl)acetamide
CID 19260047
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
2-[6-(dimethylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]-N-naphthalen-1-ylacetamide
CID 19260057
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 17175103
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
ethyl 2-[6-[benzyl(methyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 6619734
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951798

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 19259684) is 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is COc1ccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N(C)C)ccc32)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is AQTMLGAOMQCVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8S/c1-19(2)30(26,27)12-5-6-13-17(9-12)29-18(23)20(13)10-15(22)11-4-7-16(28-3)14(8-11)21(24)25/h4-9H,10H2,1-3H3.
What are the key properties of 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 435.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 19259684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).