N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide

C16H22N2O2S — CID 97340334

IUPACN-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide
SMILESC[S@](=O)CCC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)13-7-5-12(6-8-13)14(11-17)18-15(19)9-10-21(4)20/h5-8,14H,9-10H2,1-4H3,(H,18,19)/t14-,21-/m0/s1
InChIKeyDPXUEMXNCYBQKW-QKKBWIMNSA-N
MW306.43 g/mol
LogP2.43
Rot. Bonds5

About N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide

N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide (PubChem CID 97340334) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide.

Molecular Properties

Compound NameN-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide
PubChem CID97340334
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide
SMILESC[S@](=O)CCC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)13-7-5-12(6-8-13)14(11-17)18-15(19)9-10-21(4)20/h5-8,14H,9-10H2,1-4H3,(H,18,19)/t14-,21-/m0/s1
InChIKeyDPXUEMXNCYBQKW-QKKBWIMNSA-N
XLogP2.43
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-2-ethoxyacetamide
CID 95172021
N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide
CID 56803706
N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]acetamide
CID 124850090
N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide
CID 136524459
(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide
CID 95617394
N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
CID 82115840
N-[cyano-[4-(trifluoromethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 19931244
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61005238
N-[1-(4-tert-butylphenyl)ethyl]-5-hydroxypentanamide
CID 79198933
N-[(3-bromophenyl)-cyanomethyl]butanamide
CID 82124253
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide?
The IUPAC name of N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide (CID 97340334) is N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide.
What is the SMILES notation for N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide?
The canonical SMILES for N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide is C[S@](=O)CCC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide?
The InChIKey is DPXUEMXNCYBQKW-QKKBWIMNSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(2,3)13-7-5-12(6-8-13)14(11-17)18-15(19)9-10-21(4)20/h5-8,14H,9-10H2,1-4H3,(H,18,19)/t14-,21-/m0/s1.
What are the key properties of N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide?
N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide has a molecular weight of 306.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide is sourced from PubChem (CID 97340334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).