N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C19H23N3O5S — CID 132662566

IUPACN-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCc1ccccc1NC(=O)C(CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C19H23N3O5S/c1-4-14-9-6-7-12-17(14)20-19(23)18(5-2)21(28(3,26)27)15-10-8-11-16(13-15)22(24)25/h6-13,18H,4-5H2,1-3H3,(H,20,23)
InChIKeyKWJGIBCHCBSAMW-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.34
Rot. Bonds8

About N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132662566) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132662566
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCc1ccccc1NC(=O)C(CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C19H23N3O5S/c1-4-14-9-6-7-12-17(14)20-19(23)18(5-2)21(28(3,26)27)15-10-8-11-16(13-15)22(24)25/h6-13,18H,4-5H2,1-3H3,(H,20,23)
InChIKeyKWJGIBCHCBSAMW-UHFFFAOYSA-N
XLogP3.34
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.34
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-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081
N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132664002
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670494
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704
N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132660781

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132662566) is N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCc1ccccc1NC(=O)C(CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is KWJGIBCHCBSAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-4-14-9-6-7-12-17(14)20-19(23)18(5-2)21(28(3,26)27)15-10-8-11-16(13-15)22(24)25/h6-13,18H,4-5H2,1-3H3,(H,20,23).
What are the key properties of N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 405.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132662566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).