2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide

C20H23N3O6S — CID 2949463

IUPAC2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6S/c1-15-7-9-19(10-8-15)30(27,28)22(16-4-2-5-17(12-16)23(25)26)14-20(24)21-13-18-6-3-11-29-18/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,21,24)
InChIKeyVCISORZUXXDNSE-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.39
Rot. Bonds8

About 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2949463) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2949463
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6S/c1-15-7-9-19(10-8-15)30(27,28)22(16-4-2-5-17(12-16)23(25)26)14-20(24)21-13-18-6-3-11-29-18/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,21,24)
InChIKeyVCISORZUXXDNSE-UHFFFAOYSA-N
XLogP2.39
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.39
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

N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 1337443
N~1~,N~1~-dimethyl-N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(3-nitrophenyl)glycinamide
CID 2199717
N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949107
N1-benzyl-N2-((3-((4-nitrophenyl)sulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16187068
N1-((3-((4-nitrophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-phenethyloxalamide
CID 16187114
4-(N-methyl-N-((tetrahydrofuran-2-yl)methyl)sulfamoyl)-N-(4-nitrophenyl)benzamide
CID 16833694
2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2928771
N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
CID 142296584
N-(3-Fluoro-phenyl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-2-(toluene-4-sulfonylamino)-acetamide
CID 3206940
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-benzyl-acetamide
CID 1106225

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 2949463) is 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VCISORZUXXDNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-15-7-9-19(10-8-15)30(27,28)22(16-4-2-5-17(12-16)23(25)26)14-20(24)21-13-18-6-3-11-29-18/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,21,24).
What are the key properties of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 433.49 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2949463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).