2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide

C16H15N3O7S — CID 1263616

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O7S/c1-27(23,24)18(12-5-6-14-15(8-12)26-10-25-14)9-16(20)17-11-3-2-4-13(7-11)19(21)22/h2-8H,9-10H2,1H3,(H,17,20)
InChIKeySJVBLOURNRBBEE-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.73
Rot. Bonds6

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide (PubChem CID 1263616) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
PubChem CID1263616
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O7S/c1-27(23,24)18(12-5-6-14-15(8-12)26-10-25-14)9-16(20)17-11-3-2-4-13(7-11)19(21)22/h2-8H,9-10H2,1H3,(H,17,20)
InChIKeySJVBLOURNRBBEE-UHFFFAOYSA-N
XLogP1.73
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.73
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

2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1001054
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 1148607
2-(2-chloro-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1310728
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide (CID 1263616) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide is CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide?
The InChIKey is SJVBLOURNRBBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-27(23,24)18(12-5-6-14-15(8-12)26-10-25-14)9-16(20)17-11-3-2-4-13(7-11)19(21)22/h2-8H,9-10H2,1H3,(H,17,20).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide has a molecular weight of 393.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1263616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).