N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide

C15H22N2O6S2 — CID 71746064

IUPACN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide
SMILESO=C(CSCCOCCS)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O6S2/c18-9-13(16-14(19)10-25-8-6-23-5-7-24)15(20)11-1-3-12(4-2-11)17(21)22/h1-4,13,15,18,20,24H,5-10H2,(H,16,19)/t13-,15-/m1/s1
InChIKeyKWRNJIKBZOIYEV-UKRRQHHQSA-N
MW390.48 g/mol
LogP0.78
Rot. Bonds12

About N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide (PubChem CID 71746064) has the molecular formula C15H22N2O6S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide
PubChem CID71746064
Molecular FormulaC15H22N2O6S2
Molecular Weight390.48 g/mol
Exact Mass390.09
IUPAC NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide
SMILESO=C(CSCCOCCS)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O6S2/c18-9-13(16-14(19)10-25-8-6-23-5-7-24)15(20)11-1-3-12(4-2-11)17(21)22/h1-4,13,15,18,20,24H,5-10H2,(H,16,19)/t13-,15-/m1/s1
InChIKeyKWRNJIKBZOIYEV-UKRRQHHQSA-N
XLogP0.78
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide?
The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide (CID 71746064) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide is O=C(CSCCOCCS)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide?
The InChIKey is KWRNJIKBZOIYEV-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H22N2O6S2/c18-9-13(16-14(19)10-25-8-6-23-5-7-24)15(20)11-1-3-12(4-2-11)17(21)22/h1-4,13,15,18,20,24H,5-10H2,(H,16,19)/t13-,15-/m1/s1.
What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide?
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide has a molecular weight of 390.48 g/mol, XLogP of 0.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[2-(2-sulfanylethoxy)ethylsulfanyl]acetamide is sourced from PubChem (CID 71746064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).