N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

C17H27N3O5S2 — CID 132665467

IUPACN-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCCSC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C17H27N3O5S2/c1-12-7-8-14(20(22)23)11-15(12)19(27(6,24)25)13(2)16(21)18-9-10-26-17(3,4)5/h7-8,11,13H,9-10H2,1-6H3,(H,18,21)
InChIKeyCKQIKTCVDNAXBY-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.71
Rot. Bonds8

About N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (PubChem CID 132665467) has the molecular formula C17H27N3O5S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
PubChem CID132665467
Molecular FormulaC17H27N3O5S2
Molecular Weight417.55 g/mol
Exact Mass417.14
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCCSC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C17H27N3O5S2/c1-12-7-8-14(20(22)23)11-15(12)19(27(6,24)25)13(2)16(21)18-9-10-26-17(3,4)5/h7-8,11,13H,9-10H2,1-6H3,(H,18,21)
InChIKeyCKQIKTCVDNAXBY-UHFFFAOYSA-N
XLogP2.71
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.71
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-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133252099
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
N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285821
(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-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
CID 7303925
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100611309
(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 125049378
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100769129
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190354

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (CID 132665467) is N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is Cc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCCSC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The InChIKey is CKQIKTCVDNAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S2/c1-12-7-8-14(20(22)23)11-15(12)19(27(6,24)25)13(2)16(21)18-9-10-26-17(3,4)5/h7-8,11,13H,9-10H2,1-6H3,(H,18,21).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide has a molecular weight of 417.55 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is sourced from PubChem (CID 132665467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).