(2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide

C21H27NOS — CID 7026339

IUPAC(2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide
SMILESCCCCC[C@H](C)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NOS/c1-3-4-7-12-17(2)22-21(23)20(18-13-8-5-9-14-18)24-19-15-10-6-11-16-19/h5-6,8-11,13-17,20H,3-4,7,12H2,1-2H3,(H,22,23)/t17-,20-/m0/s1
InChIKeyJEBXGQMNQADRHC-PXNSSMCTSA-N
MW341.52 g/mol
LogP5.61
Rot. Bonds9

About (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide

(2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 7026339) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide
PubChem CID7026339
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name(2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide
SMILESCCCCC[C@H](C)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NOS/c1-3-4-7-12-17(2)22-21(23)20(18-13-8-5-9-14-18)24-19-15-10-6-11-16-19/h5-6,8-11,13-17,20H,3-4,7,12H2,1-2H3,(H,22,23)/t17-,20-/m0/s1
InChIKeyJEBXGQMNQADRHC-PXNSSMCTSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylheptan-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 2914171
2-chloro-N-heptan-2-yl-2-phenylacetamide
CID 43578893
(2R)-N-ethyl-2-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]propanamide
CID 39964892
(2S)-2-amino-N-octan-2-yl-2-phenylacetamide
CID 104897331
N-[1-(4-ethylphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 4511701
(2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid
CID 25491475
N-[2-(methylamino)propyl]-2-phenyl-2-phenylsulfanylacetamide;hydrochloride
CID 120831508
2-phenylsulfanylheptanoic acid
CID 57359587
2-pentyl-N,N'-bis(1-phenylethyl)propanediamide
CID 4295925
5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
CID 119234592
2-phenylsulfanyltetradecanoic acid
CID 15555175
2-methyl-N-[4-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 43000405

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide (CID 7026339) is (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide is CCCCC[C@H](C)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is JEBXGQMNQADRHC-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H27NOS/c1-3-4-7-12-17(2)22-21(23)20(18-13-8-5-9-14-18)24-19-15-10-6-11-16-19/h5-6,8-11,13-17,20H,3-4,7,12H2,1-2H3,(H,22,23)/t17-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide?
(2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 341.52 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 7026339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).