2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide

C20H25N3O5S — CID 132666081

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(C(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O5S/c1-5-19(20(24)21-16-11-9-15(10-12-16)14(2)3)22(29(4,27)28)17-7-6-8-18(13-17)23(25)26/h6-14,19H,5H2,1-4H3,(H,21,24)
InChIKeyWNBHUWXQZLNOBI-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.90
Rot. Bonds8

About 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide

2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide (PubChem CID 132666081) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
PubChem CID132666081
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(C(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O5S/c1-5-19(20(24)21-16-11-9-15(10-12-16)14(2)3)22(29(4,27)28)17-7-6-8-18(13-17)23(25)26/h6-14,19H,5H2,1-4H3,(H,21,24)
InChIKeyWNBHUWXQZLNOBI-UHFFFAOYSA-N
XLogP3.90
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.90
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-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132664002
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670494
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 125042774
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132672419
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704
N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666078
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide (CID 132666081) is 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide is CCC(C(=O)Nc1ccc(C(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide?
The InChIKey is WNBHUWXQZLNOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-5-19(20(24)21-16-11-9-15(10-12-16)14(2)3)22(29(4,27)28)17-7-6-8-18(13-17)23(25)26/h6-14,19H,5H2,1-4H3,(H,21,24).
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide has a molecular weight of 419.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 132666081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).