2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide

C24H32N4O6S — CID 132680615

IUPAC2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C24H32N4O6S/c1-5-14-25-24(30)22(6-2)26(16-19-11-8-7-10-18(19)3)23(29)17-27(35(4,33)34)20-12-9-13-21(15-20)28(31)32/h7-13,15,22H,5-6,14,16-17H2,1-4H3,(H,25,30)
InChIKeyMBWVTTDERFYIKJ-UHFFFAOYSA-N
MW504.61 g/mol
LogP3.00
Rot. Bonds12

About 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide

2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 132680615) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
PubChem CID132680615
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Name2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C24H32N4O6S/c1-5-14-25-24(30)22(6-2)26(16-19-11-8-7-10-18(19)3)23(29)17-27(35(4,33)34)20-12-9-13-21(15-20)28(31)32/h7-13,15,22H,5-6,14,16-17H2,1-4H3,(H,25,30)
InChIKeyMBWVTTDERFYIKJ-UHFFFAOYSA-N
XLogP3.00
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.00
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

(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547667
2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132943632
(2S)-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545392
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 100580298
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545578
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 132944215
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 100619047
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565066
2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132684383
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544530
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132690705
2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195612

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide (CID 132680615) is 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is MBWVTTDERFYIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-5-14-25-24(30)22(6-2)26(16-19-11-8-7-10-18(19)3)23(29)17-27(35(4,33)34)20-12-9-13-21(15-20)28(31)32/h7-13,15,22H,5-6,14,16-17H2,1-4H3,(H,25,30).
What are the key properties of 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide?
2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 504.61 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132680615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).