4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride

C11H15ClN4O4S — CID 119382164

IUPAC4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
SMILESCl.NCCNC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S.ClH/c12-3-4-14-10(16)6-20-9-2-1-7(11(13)17)5-8(9)15(18)19;/h1-2,5H,3-4,6,12H2,(H2,13,17)(H,14,16);1H
InChIKeyUFHHFMCAYQCWFB-UHFFFAOYSA-N
MW334.79 g/mol
LogP0.28
Rot. Bonds7

About 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride

4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride (PubChem CID 119382164) has the molecular formula C11H15ClN4O4S and a molecular weight of 334.79 g/mol. Its IUPAC name is 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
PubChem CID119382164
Molecular FormulaC11H15ClN4O4S
Molecular Weight334.79 g/mol
Exact Mass334.05
IUPAC Name4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
SMILESCl.NCCNC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S.ClH/c12-3-4-14-10(16)6-20-9-2-1-7(11(13)17)5-8(9)15(18)19;/h1-2,5H,3-4,6,12H2,(H2,13,17)(H,14,16);1H
InChIKeyUFHHFMCAYQCWFB-UHFFFAOYSA-N
XLogP0.28
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 50.28
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-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55587481
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride (CID 119382164) is 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride is Cl.NCCNC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride?
The InChIKey is UFHHFMCAYQCWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S.ClH/c12-3-4-14-10(16)6-20-9-2-1-7(11(13)17)5-8(9)15(18)19;/h1-2,5H,3-4,6,12H2,(H2,13,17)(H,14,16);1H.
What are the key properties of 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride?
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride has a molecular weight of 334.79 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119382164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).