N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C23H30N4O6S — CID 132678536

IUPACN-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C23H30N4O6S/c1-6-24-23(29)18(4)25(14-19-10-7-16(2)8-11-19)22(28)15-26(34(5,32)33)21-13-20(27(30)31)12-9-17(21)3/h7-13,18H,6,14-15H2,1-5H3,(H,24,29)
InChIKeyGPKFQHCZUQINCB-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.53
Rot. Bonds10

About N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132678536) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132678536
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C23H30N4O6S/c1-6-24-23(29)18(4)25(14-19-10-7-16(2)8-11-19)22(28)15-26(34(5,32)33)21-13-20(27(30)31)12-9-17(21)3/h7-13,18H,6,14-15H2,1-5H3,(H,24,29)
InChIKeyGPKFQHCZUQINCB-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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

2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132675820
N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132678534
2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide
CID 132681686
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132944713
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylpropanamide
CID 100507617
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
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678529
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125097374
(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125066567
2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide
CID 132678806
2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132678804

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132678536) is N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is GPKFQHCZUQINCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-6-24-23(29)18(4)25(14-19-10-7-16(2)8-11-19)22(28)15-26(34(5,32)33)21-13-20(27(30)31)12-9-17(21)3/h7-13,18H,6,14-15H2,1-5H3,(H,24,29).
What are the key properties of N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 490.58 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132678536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).