N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide

C22H26ClN3O4S — CID 24639183

IUPACN-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-22(2,3)15-6-8-16(9-7-15)24-21(28)18(11-12-31-4)25-20(27)14-5-10-17(23)19(13-14)26(29)30/h5-10,13,18H,11-12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyPPVXJLHHAFXOJZ-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.04
Rot. Bonds8

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

N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide (PubChem CID 24639183) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
PubChem CID24639183
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-22(2,3)15-6-8-16(9-7-15)24-21(28)18(11-12-31-4)25-20(27)14-5-10-17(23)19(13-14)26(29)30/h5-10,13,18H,11-12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyPPVXJLHHAFXOJZ-UHFFFAOYSA-N
XLogP5.04
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 26198801
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24645400
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
CID 25353454
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 97064805
N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 71396972
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide (CID 24639183) is N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide is CSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The InChIKey is PPVXJLHHAFXOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-22(2,3)15-6-8-16(9-7-15)24-21(28)18(11-12-31-4)25-20(27)14-5-10-17(23)19(13-14)26(29)30/h5-10,13,18H,11-12H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide has a molecular weight of 463.99 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 24639183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).