2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide

C20H25N3O5S — CID 132666046

IUPAC2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H25N3O5S/c1-6-18(20(24)21-17-12-16(23(25)26)10-9-14(17)3)22(29(5,27)28)19-11-13(2)7-8-15(19)4/h7-12,18H,6H2,1-5H3,(H,21,24)
InChIKeyMRDWTVMQMOORKU-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.70
Rot. Bonds7

About 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide (PubChem CID 132666046) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
PubChem CID132666046
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H25N3O5S/c1-6-18(20(24)21-17-12-16(23(25)26)10-9-14(17)3)22(29(5,27)28)19-11-13(2)7-8-15(19)4/h7-12,18H,6H2,1-5H3,(H,21,24)
InChIKeyMRDWTVMQMOORKU-UHFFFAOYSA-N
XLogP3.70
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132674254
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166143
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 132670512
N-(2,4-dimethoxyphenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132666284
(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133229003

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide?
The IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide (CID 132666046) is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide.
What is the SMILES notation for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide?
The canonical SMILES for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide is CCC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide?
The InChIKey is MRDWTVMQMOORKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-6-18(20(24)21-17-12-16(23(25)26)10-9-14(17)3)22(29(5,27)28)19-11-13(2)7-8-15(19)4/h7-12,18H,6H2,1-5H3,(H,21,24).
What are the key properties of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide?
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide has a molecular weight of 419.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide is sourced from PubChem (CID 132666046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).