4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C16H13N3O6S — CID 26908207

IUPAC4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O6S/c17-16(21)9-1-4-14(11(5-9)19(22)23)26-7-15(20)18-10-2-3-12-13(6-10)25-8-24-12/h1-6H,7-8H2,(H2,17,21)(H,18,20)
InChIKeyGWCWGLPOOHCCDR-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.15
Rot. Bonds6

About 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26908207) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26908207
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O6S/c17-16(21)9-1-4-14(11(5-9)19(22)23)26-7-15(20)18-10-2-3-12-13(6-10)25-8-24-12/h1-6H,7-8H2,(H2,17,21)(H,18,20)
InChIKeyGWCWGLPOOHCCDR-UHFFFAOYSA-N
XLogP2.15
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
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

3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55708109
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26908207) is 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is GWCWGLPOOHCCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c17-16(21)9-1-4-14(11(5-9)19(22)23)26-7-15(20)18-10-2-3-12-13(6-10)25-8-24-12/h1-6H,7-8H2,(H2,17,21)(H,18,20).
What are the key properties of 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 375.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26908207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).