3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide

C15H16N2O5S — CID 124597022

IUPAC3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide
SMILESC[C@@H](C[C@@H](O)c1cccs1)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C15H16N2O5S/c1-9(7-13(19)14-3-2-6-23-14)16-15(20)10-4-5-11(17(21)22)12(18)8-10/h2-6,8-9,13,18-19H,7H2,1H3,(H,16,20)/t9-,13+/m0/s1
InChIKeyYHTDEVPYVZYELN-TVQRCGJNSA-N
MW336.37 g/mol
LogP2.60
Rot. Bonds6

About 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide

3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide (PubChem CID 124597022) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide
PubChem CID124597022
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide
SMILESC[C@@H](C[C@@H](O)c1cccs1)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C15H16N2O5S/c1-9(7-13(19)14-3-2-6-23-14)16-15(20)10-4-5-11(17(21)22)12(18)8-10/h2-6,8-9,13,18-19H,7H2,1H3,(H,16,20)/t9-,13+/m0/s1
InChIKeyYHTDEVPYVZYELN-TVQRCGJNSA-N
XLogP2.60
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672
4-fluoro-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 43399300
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 95044749
3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 24639919
3-hydroxy-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 18231117
4-(2-methoxyethylamino)-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 24515082
2-bromo-N-(4-hydroxy-4-thiophen-2-ylbutan-2-yl)benzamide
CID 71910995
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24544683
3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
CID 103846983
3,4-dihydroxy-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 103956007
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide (CID 124597022) is 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide is C[C@@H](C[C@@H](O)c1cccs1)NC(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide?
The InChIKey is YHTDEVPYVZYELN-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-9(7-13(19)14-3-2-6-23-14)16-15(20)10-4-5-11(17(21)22)12(18)8-10/h2-6,8-9,13,18-19H,7H2,1H3,(H,16,20)/t9-,13+/m0/s1.
What are the key properties of 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide?
3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide has a molecular weight of 336.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 124597022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).