N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C19H23N3O5S2 — CID 132671364

IUPACN-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCC(C(=O)NCCSCc1ccccc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C19H23N3O5S2/c1-15(19(23)20-11-12-28-14-16-7-4-3-5-8-16)21(29(2,26)27)17-9-6-10-18(13-17)22(24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,20,23)
InChIKeyTZFCFWGZDMIDGE-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.80
Rot. Bonds10

About N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide

N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 132671364) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID132671364
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCC(C(=O)NCCSCc1ccccc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C19H23N3O5S2/c1-15(19(23)20-11-12-28-14-16-7-4-3-5-8-16)21(29(2,26)27)17-9-6-10-18(13-17)22(24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,20,23)
InChIKeyTZFCFWGZDMIDGE-UHFFFAOYSA-N
XLogP2.80
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.80
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-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666092
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666622
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126416334
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132672419
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132672238
(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
CID 7303925
N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666078

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 132671364) is N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide is CC(C(=O)NCCSCc1ccccc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is TZFCFWGZDMIDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-15(19(23)20-11-12-28-14-16-7-4-3-5-8-16)21(29(2,26)27)17-9-6-10-18(13-17)22(24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,20,23).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 437.54 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 132671364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).