3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide

C15H21N3O3S — CID 95903682

IUPAC3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
SMILESCC(C)[C@H]1CN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CCS1
InChIInChI=1S/C15H21N3O3S/c1-10(2)14-9-17(5-6-22-14)8-12-4-3-11(15(16)19)7-13(12)18(20)21/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H2,16,19)/t14-/m1/s1
InChIKeyNOOREMLMNQGZPY-CQSZACIVSA-N
MW323.42 g/mol
LogP2.27
Rot. Bonds5

About 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide

3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide (PubChem CID 95903682) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
PubChem CID95903682
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
SMILESCC(C)[C@H]1CN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CCS1
InChIInChI=1S/C15H21N3O3S/c1-10(2)14-9-17(5-6-22-14)8-12-4-3-11(15(16)19)7-13(12)18(20)21/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H2,16,19)/t14-/m1/s1
InChIKeyNOOREMLMNQGZPY-CQSZACIVSA-N
XLogP2.27
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide
CID 30704161
4-ethyl-3-nitrobenzamide
CID 57169483
4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 98762367
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34703839
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 34684487
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide?
The IUPAC name of 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide (CID 95903682) is 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide?
The canonical SMILES for 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide is CC(C)[C@H]1CN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CCS1.
What is the InChIKey of 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide?
The InChIKey is NOOREMLMNQGZPY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-10(2)14-9-17(5-6-22-14)8-12-4-3-11(15(16)19)7-13(12)18(20)21/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H2,16,19)/t14-/m1/s1.
What are the key properties of 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide?
3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide has a molecular weight of 323.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide is sourced from PubChem (CID 95903682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).