4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C28H33N5O6S2 — CID 141238340

IUPAC4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESCC(=O)N[C@H](CNc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)C
InChIInChI=1S/C28H33N5O6S2/c1-19(2)26(31-20(3)34)18-30-22-11-9-21(10-12-22)28(35)32-41(38,39)24-13-14-25(27(17-24)33(36)37)29-15-16-40-23-7-5-4-6-8-23/h4-14,17,19,26,29-30H,15-16,18H2,1-3H3,(H,31,34)(H,32,35)/t26-/m1/s1
InChIKeyAUTPLLWXRJIVFQ-AREMUKBSSA-N
MW599.74 g/mol
LogP4.49
Rot. Bonds14

About 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 141238340) has the molecular formula C28H33N5O6S2 and a molecular weight of 599.74 g/mol. Its IUPAC name is 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID141238340
Molecular FormulaC28H33N5O6S2
Molecular Weight599.74 g/mol
Exact Mass599.19
IUPAC Name4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESCC(=O)N[C@H](CNc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)C
InChIInChI=1S/C28H33N5O6S2/c1-19(2)26(31-20(3)34)18-30-22-11-9-21(10-12-22)28(35)32-41(38,39)24-13-14-25(27(17-24)33(36)37)29-15-16-40-23-7-5-4-6-8-23/h4-14,17,19,26,29-30H,15-16,18H2,1-3H3,(H,31,34)(H,32,35)/t26-/m1/s1
InChIKeyAUTPLLWXRJIVFQ-AREMUKBSSA-N
XLogP4.49
TPSA159.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.74
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53235092
4-[(2S)-2-acetamido-5-methylsulfanylpentanoyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 141238335
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
4-[(4-chlorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234768
2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide
CID 53234693
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
CID 134153984
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 53235094
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730498
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 141238340) is 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is CC(=O)N[C@H](CNc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)C.
What is the InChIKey of 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is AUTPLLWXRJIVFQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33N5O6S2/c1-19(2)26(31-20(3)34)18-30-22-11-9-21(10-12-22)28(35)32-41(38,39)24-13-14-25(27(17-24)33(36)37)29-15-16-40-23-7-5-4-6-8-23/h4-14,17,19,26,29-30H,15-16,18H2,1-3H3,(H,31,34)(H,32,35)/t26-/m1/s1.
What are the key properties of 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 599.74 g/mol, XLogP of 4.49, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 141238340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).