4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

C22H26ClN3O6S — CID 24645400

IUPAC4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCCOc1ccc(OCCNC(=O)C(CCSC)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-3-31-16-5-7-17(8-6-16)32-12-11-24-22(28)19(10-13-33-2)25-21(27)15-4-9-18(23)20(14-15)26(29)30/h4-9,14,19H,3,10-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyDWEKKQMWINUPRX-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.69
Rot. Bonds13

About 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 24645400) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID24645400
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC Name4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCCOc1ccc(OCCNC(=O)C(CCSC)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-3-31-16-5-7-17(8-6-16)32-12-11-24-22(28)19(10-13-33-2)25-21(27)15-4-9-18(23)20(14-15)26(29)30/h4-9,14,19H,3,10-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyDWEKKQMWINUPRX-UHFFFAOYSA-N
XLogP3.69
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.69
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

(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 24639183
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 26198801
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
4-chloro-N'-[2-(4-ethoxyphenoxy)acetyl]-3-nitrobenzohydrazide
CID 19168126
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300620

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 24645400) is 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is CCOc1ccc(OCCNC(=O)C(CCSC)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is DWEKKQMWINUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-3-31-16-5-7-17(8-6-16)32-12-11-24-22(28)19(10-13-33-2)25-21(27)15-4-9-18(23)20(14-15)26(29)30/h4-9,14,19H,3,10-13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 495.99 g/mol, XLogP of 3.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 24645400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).