4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C15H20N4O5S — CID 26456976

IUPAC4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)(C)NC(=O)CNC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O5S/c1-15(2,3)18-12(20)7-17-13(21)8-25-11-5-4-9(14(16)22)6-10(11)19(23)24/h4-6H,7-8H2,1-3H3,(H2,16,22)(H,17,21)(H,18,20)
InChIKeyUDMXGHHRIIMYJI-UHFFFAOYSA-N
MW368.42 g/mol
LogP0.82
Rot. Bonds7

About 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26456976) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26456976
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)(C)NC(=O)CNC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O5S/c1-15(2,3)18-12(20)7-17-13(21)8-25-11-5-4-9(14(16)22)6-10(11)19(23)24/h4-6H,7-8H2,1-3H3,(H2,16,22)(H,17,21)(H,18,20)
InChIKeyUDMXGHHRIIMYJI-UHFFFAOYSA-N
XLogP0.82
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.82
H-Bond Donors ≤ 53
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

4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-[2-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 75392240
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55613668
4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 86948999

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26456976) is 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CC(C)(C)NC(=O)CNC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is UDMXGHHRIIMYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-15(2,3)18-12(20)7-17-13(21)8-25-11-5-4-9(14(16)22)6-10(11)19(23)24/h4-6H,7-8H2,1-3H3,(H2,16,22)(H,17,21)(H,18,20).
What are the key properties of 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 368.42 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26456976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).