(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide

C16H26N2O3S2 — CID 7303925

IUPAC(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)NCCSC(C)(C)C)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S2/c1-13(15(19)17-11-12-22-16(2,3)4)18(23(5,20)21)14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3,(H,17,19)/t13-/m0/s1
InChIKeyDZOAWAHHOFHJGO-ZDUSSCGKSA-N
MW358.53 g/mol
LogP2.49
Rot. Bonds7

About (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide

(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide (PubChem CID 7303925) has the molecular formula C16H26N2O3S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
PubChem CID7303925
Molecular FormulaC16H26N2O3S2
Molecular Weight358.53 g/mol
Exact Mass358.14
IUPAC Name(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)NCCSC(C)(C)C)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S2/c1-13(15(19)17-11-12-22-16(2,3)4)18(23(5,20)21)14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3,(H,17,19)/t13-/m0/s1
InChIKeyDZOAWAHHOFHJGO-ZDUSSCGKSA-N
XLogP2.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893
N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285821
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
N-[2-(N-methylanilino)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 132656451
(2S)-N-benzyl-2-(N-methylsulfonylanilino)propanamide
CID 700385
(2S)-N-(3-methoxypropyl)-2-(N-methylsulfonylanilino)propanamide
CID 2289786
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 2914504
N-(2-methyl-1-phenylpropan-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162015
(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
CID 132673780

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide (CID 7303925) is (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)NCCSC(C)(C)C)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is DZOAWAHHOFHJGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N2O3S2/c1-13(15(19)17-11-12-22-16(2,3)4)18(23(5,20)21)14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 358.53 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 7303925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).