N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

C22H30N4O5S — CID 133161030

IUPACN-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCCN(CC)c1ccc(CNC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N4O5S/c1-6-24(7-2)19-12-9-18(10-13-19)15-23-22(27)17(4)25(32(5,30)31)21-14-20(26(28)29)11-8-16(21)3/h8-14,17H,6-7,15H2,1-5H3,(H,23,27)
InChIKeyHHUARDLNPAGASY-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.22
Rot. Bonds10

About N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (PubChem CID 133161030) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
PubChem CID133161030
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCCN(CC)c1ccc(CNC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N4O5S/c1-6-24(7-2)19-12-9-18(10-13-19)15-23-22(27)17(4)25(32(5,30)31)21-14-20(26(28)29)11-8-16(21)3/h8-14,17H,6-7,15H2,1-5H3,(H,23,27)
InChIKeyHHUARDLNPAGASY-UHFFFAOYSA-N
XLogP3.22
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 133210611
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190354
N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133228197
N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133252099
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (CID 133161030) is N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is CCN(CC)c1ccc(CNC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The InChIKey is HHUARDLNPAGASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-6-24(7-2)19-12-9-18(10-13-19)15-23-22(27)17(4)25(32(5,30)31)21-14-20(26(28)29)11-8-16(21)3/h8-14,17H,6-7,15H2,1-5H3,(H,23,27).
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide has a molecular weight of 462.57 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is sourced from PubChem (CID 133161030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).