N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide

C17H20N2O2S — CID 90126046

IUPACN-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide
SMILESNC(O)c1ccc(CCNC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C17H20N2O2S/c18-17(21)14-8-6-13(7-9-14)10-11-19-16(20)12-22-15-4-2-1-3-5-15/h1-9,17,21H,10-12,18H2,(H,19,20)
InChIKeyLHEPNQQHSNLISK-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.09
Rot. Bonds7

About N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide

N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide (PubChem CID 90126046) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide
PubChem CID90126046
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide
SMILESNC(O)c1ccc(CCNC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C17H20N2O2S/c18-17(21)14-8-6-13(7-9-14)10-11-19-16(20)12-22-15-4-2-1-3-5-15/h1-9,17,21H,10-12,18H2,(H,19,20)
InChIKeyLHEPNQQHSNLISK-UHFFFAOYSA-N
XLogP2.09
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
2-(3-hydroxyphenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 104590197
N-[[4-(2-aminoethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 62501307
N-(3-hydroxy-3-phenylpropyl)-2-phenylsulfanylacetamide
CID 111471528
N-[2-(4-chlorophenyl)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 2098696
N-(2-aminopropyl)-2-phenylsulfanylacetamide
CID 63731692
2-(2-bromophenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 92513723
N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
CID 42434531
N-(3-bromopropyl)-2-phenylsulfanylacetamide
CID 69178614
N-[(2S)-2-hydroxypropyl]-2-phenylsulfanylacetamide
CID 83029625
N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide (CID 90126046) is N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide is NC(O)c1ccc(CCNC(=O)CSc2ccccc2)cc1.
What is the InChIKey of N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide?
The InChIKey is LHEPNQQHSNLISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c18-17(21)14-8-6-13(7-9-14)10-11-19-16(20)12-22-15-4-2-1-3-5-15/h1-9,17,21H,10-12,18H2,(H,19,20).
What are the key properties of N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide?
N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide has a molecular weight of 316.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 90126046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).