(2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide

C21H25NOS — CID 9042642

IUPAC(2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide
SMILESCC(C)(C)c1ccc(S[C@H](C(=O)NC2CC2)c2ccccc2)cc1
InChIInChI=1S/C21H25NOS/c1-21(2,3)16-9-13-18(14-10-16)24-19(15-7-5-4-6-8-15)20(23)22-17-11-12-17/h4-10,13-14,17,19H,11-12H2,1-3H3,(H,22,23)/t19-/m0/s1
InChIKeyIJABAVFWRBATRO-IBGZPJMESA-N
MW339.50 g/mol
LogP5.10
Rot. Bonds5

About (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide

(2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide (PubChem CID 9042642) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide
PubChem CID9042642
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name(2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide
SMILESCC(C)(C)c1ccc(S[C@H](C(=O)NC2CC2)c2ccccc2)cc1
InChIInChI=1S/C21H25NOS/c1-21(2,3)16-9-13-18(14-10-16)24-19(15-7-5-4-6-8-15)20(23)22-17-11-12-17/h4-10,13-14,17,19H,11-12H2,1-3H3,(H,22,23)/t19-/m0/s1
InChIKeyIJABAVFWRBATRO-IBGZPJMESA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-aminocyclohexyl)-2-phenyl-2-phenylsulfanylacetamide
CID 119474355
N-(1-methylpiperidin-4-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 78810005
(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 9038377
2-(4-tert-butylanilino)-N-cyclopropyl-2-phenylacetamide
CID 60597929
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821241
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride
CID 119476072
2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenyl-N-piperidin-4-ylacetamide
CID 119387427
N-(2-methylpiperidin-3-yl)-2-phenyl-2-phenylsulfanylacetamide;hydrochloride
CID 120577920
N-cyclopropyl-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 24520045
2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 42889548
N-cyclopropyl-2-phenyl-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 42944870
2-(4-aminophenyl)sulfanyl-2-phenylacetohydrazide
CID 63580914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The IUPAC name of (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide (CID 9042642) is (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide is CC(C)(C)c1ccc(S[C@H](C(=O)NC2CC2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The InChIKey is IJABAVFWRBATRO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NOS/c1-21(2,3)16-9-13-18(14-10-16)24-19(15-7-5-4-6-8-15)20(23)22-17-11-12-17/h4-10,13-14,17,19H,11-12H2,1-3H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide has a molecular weight of 339.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 9042642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).