4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide

C11H14N2O4S — CID 66128719

IUPAC4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4S/c12-11(15)8-2-3-9(7-18-5-1-4-14)10(6-8)13(16)17/h2-3,6,14H,1,4-5,7H2,(H2,12,15)
InChIKeyWDZYPJTXCPHGAS-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.31
Rot. Bonds7

About 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide

4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide (PubChem CID 66128719) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
PubChem CID66128719
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4S/c12-11(15)8-2-3-9(7-18-5-1-4-14)10(6-8)13(16)17/h2-3,6,14H,1,4-5,7H2,(H2,12,15)
InChIKeyWDZYPJTXCPHGAS-UHFFFAOYSA-N
XLogP1.31
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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CID 4067270
4-ethyl-3-nitrobenzamide
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4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide
CID 66290756
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide
CID 95140674
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
CID 25416403
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
3-ethyl-4-nitrobenzamide
CID 67525718

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide?
The IUPAC name of 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide (CID 66128719) is 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide is NC(=O)c1ccc(CSCCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide?
The InChIKey is WDZYPJTXCPHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c12-11(15)8-2-3-9(7-18-5-1-4-14)10(6-8)13(16)17/h2-3,6,14H,1,4-5,7H2,(H2,12,15).
What are the key properties of 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide?
4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide has a molecular weight of 270.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 66128719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).