4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C18H19N3O6S — CID 55587481

IUPAC4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCOc1cccc(OCCNC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-26-13-3-2-4-14(10-13)27-8-7-20-17(22)11-28-16-6-5-12(18(19)23)9-15(16)21(24)25/h2-6,9-10H,7-8,11H2,1H3,(H2,19,23)(H,20,22)
InChIKeyNFLBRFPWHSEIGO-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.99
Rot. Bonds10

About 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 55587481) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID55587481
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCOc1cccc(OCCNC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-26-13-3-2-4-14(10-13)27-8-7-20-17(22)11-28-16-6-5-12(18(19)23)9-15(16)21(24)25/h2-6,9-10H,7-8,11H2,1H3,(H2,19,23)(H,20,22)
InChIKeyNFLBRFPWHSEIGO-UHFFFAOYSA-N
XLogP1.99
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 55587481) is 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is COc1cccc(OCCNC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is NFLBRFPWHSEIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-26-13-3-2-4-14(10-13)27-8-7-20-17(22)11-28-16-6-5-12(18(19)23)9-15(16)21(24)25/h2-6,9-10H,7-8,11H2,1H3,(H2,19,23)(H,20,22).
What are the key properties of 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 405.43 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 55587481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).