N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

C23H31N3O6S — CID 133252099

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O6S/c1-16-7-10-19(26(28)29)15-21(16)25(33(6,30)31)17(2)22(27)24-13-14-32-20-11-8-18(9-12-20)23(3,4)5/h7-12,15,17H,13-14H2,1-6H3,(H,24,27)
InChIKeyWXXWBQPPBPBOPQ-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.55
Rot. Bonds9

About N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (PubChem CID 133252099) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
PubChem CID133252099
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O6S/c1-16-7-10-19(26(28)29)15-21(16)25(33(6,30)31)17(2)22(27)24-13-14-32-20-11-8-18(9-12-20)23(3,4)5/h7-12,15,17H,13-14H2,1-6H3,(H,24,27)
InChIKeyWXXWBQPPBPBOPQ-UHFFFAOYSA-N
XLogP3.55
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
CID 125078154
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
CID 133229385
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide
CID 125066054
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244713
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044291
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125044172
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
CID 125088237

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (CID 133252099) is N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is Cc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The InChIKey is WXXWBQPPBPBOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-16-7-10-19(26(28)29)15-21(16)25(33(6,30)31)17(2)22(27)24-13-14-32-20-11-8-18(9-12-20)23(3,4)5/h7-12,15,17H,13-14H2,1-6H3,(H,24,27).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide has a molecular weight of 477.58 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is sourced from PubChem (CID 133252099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).