2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide

C23H30N4O6S — CID 132678529

IUPAC2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C23H30N4O6S/c1-16(2)24-23(29)18(4)25(14-19-9-7-6-8-10-19)22(28)15-26(34(5,32)33)21-13-20(27(30)31)12-11-17(21)3/h6-13,16,18H,14-15H2,1-5H3,(H,24,29)
InChIKeyMOJJVVRNKVGSRP-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.61
Rot. Bonds10

About 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide

2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132678529) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID132678529
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C23H30N4O6S/c1-16(2)24-23(29)18(4)25(14-19-9-7-6-8-10-19)22(28)15-26(34(5,32)33)21-13-20(27(30)31)12-11-17(21)3/h6-13,16,18H,14-15H2,1-5H3,(H,24,29)
InChIKeyMOJJVVRNKVGSRP-UHFFFAOYSA-N
XLogP2.61
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100731647
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681324
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047683
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100537392
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125092996
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132730637
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125097374
(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106096
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226956
N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132678536
(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125108710
(2R)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100605317

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 132678529) is 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is MOJJVVRNKVGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-16(2)24-23(29)18(4)25(14-19-9-7-6-8-10-19)22(28)15-26(34(5,32)33)21-13-20(27(30)31)12-11-17(21)3/h6-13,16,18H,14-15H2,1-5H3,(H,24,29).
What are the key properties of 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide?
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 490.58 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132678529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).