4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide

C12H15N3O3S — CID 66290756

IUPAC4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSCC2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S/c13-12(16)9-1-2-10(11(3-9)15(17)18)7-19-6-8-4-14-5-8/h1-3,8,14H,4-7H2,(H2,13,16)
InChIKeyNDMVXMSIBYPYSW-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.15
Rot. Bonds6

About 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide

4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide (PubChem CID 66290756) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide
PubChem CID66290756
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSCC2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S/c13-12(16)9-1-2-10(11(3-9)15(17)18)7-19-6-8-4-14-5-8/h1-3,8,14H,4-7H2,(H2,13,16)
InChIKeyNDMVXMSIBYPYSW-UHFFFAOYSA-N
XLogP1.15
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

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CID 66128719
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4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
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4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
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CID 95140674
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
3-[(3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290311
(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate
CID 24526792
4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 98775401
4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
CID 25416403

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide?
The IUPAC name of 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide (CID 66290756) is 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide is NC(=O)c1ccc(CSCC2CNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide?
The InChIKey is NDMVXMSIBYPYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-12(16)9-1-2-10(11(3-9)15(17)18)7-19-6-8-4-14-5-8/h1-3,8,14H,4-7H2,(H2,13,16).
What are the key properties of 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide?
4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide has a molecular weight of 281.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 66290756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).