2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide

C20H25N3O6S — CID 132670506

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1C)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-5-17(20(24)21-13-15-9-7-6-8-14(15)2)22(30(4,27)28)18-12-16(23(25)26)10-11-19(18)29-3/h6-12,17H,5,13H2,1-4H3,(H,21,24)
InChIKeyVKQGHCMOYPBRDE-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.77
Rot. Bonds9

About 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 132670506) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID132670506
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1C)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-5-17(20(24)21-13-15-9-7-6-8-14(15)2)22(30(4,27)28)18-12-16(23(25)26)10-11-19(18)29-3/h6-12,17H,5,13H2,1-4H3,(H,21,24)
InChIKeyVKQGHCMOYPBRDE-UHFFFAOYSA-N
XLogP2.77
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.77
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-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132685120
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125104142
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 132670512
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132680853
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100583251
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 53281375
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133229003
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234734
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132668645
(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125084940
(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523891

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 132670506) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide is CCC(C(=O)NCc1ccccc1C)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is VKQGHCMOYPBRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-5-17(20(24)21-13-15-9-7-6-8-14(15)2)22(30(4,27)28)18-12-16(23(25)26)10-11-19(18)29-3/h6-12,17H,5,13H2,1-4H3,(H,21,24).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 435.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132670506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).