4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C15H21N3O6S — CID 29203852

IUPAC4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCOCCN(CCOC)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6S/c1-23-7-5-17(6-8-24-2)14(19)10-25-13-4-3-11(15(16)20)9-12(13)18(21)22/h3-4,9H,5-8,10H2,1-2H3,(H2,16,20)
InChIKeyOMALOENOCRLEPZ-UHFFFAOYSA-N
MW371.42 g/mol
LogP0.91
Rot. Bonds11

About 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 29203852) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID29203852
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCOCCN(CCOC)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6S/c1-23-7-5-17(6-8-24-2)14(19)10-25-13-4-3-11(15(16)20)9-12(13)18(21)22/h3-4,9H,5-8,10H2,1-2H3,(H2,16,20)
InChIKeyOMALOENOCRLEPZ-UHFFFAOYSA-N
XLogP0.91
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.91
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

4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26881208
4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26995365
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059940
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31784606
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 3438034
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 29203852) is 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is COCCN(CCOC)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is OMALOENOCRLEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-23-7-5-17(6-8-24-2)14(19)10-25-13-4-3-11(15(16)20)9-12(13)18(21)22/h3-4,9H,5-8,10H2,1-2H3,(H2,16,20).
What are the key properties of 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 371.42 g/mol, XLogP of 0.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 29203852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).