2-cyclopentylsulfanyl-5-nitrobenzamide

C12H14N2O3S — CID 84594639

IUPAC2-cyclopentylsulfanyl-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1SC1CCCC1
InChIInChI=1S/C12H14N2O3S/c13-12(15)10-7-8(14(16)17)5-6-11(10)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,13,15)
InChIKeyNSLCGQIUKCKHDP-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.73
Rot. Bonds4

About 2-cyclopentylsulfanyl-5-nitrobenzamide

2-cyclopentylsulfanyl-5-nitrobenzamide (PubChem CID 84594639) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-5-nitrobenzamide
PubChem CID84594639
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-cyclopentylsulfanyl-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1SC1CCCC1
InChIInChI=1S/C12H14N2O3S/c13-12(15)10-7-8(14(16)17)5-6-11(10)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,13,15)
InChIKeyNSLCGQIUKCKHDP-UHFFFAOYSA-N
XLogP2.73
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268
2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 68505317
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608
2-aminooxy-5-nitrobenzamide
CID 79421918
3-amino-4-cyclohexylsulfanylbenzamide
CID 54945547
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
CID 107191557
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
CID 172578266
[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
CID 63835168
5-nitro-2-piperidin-4-yloxybenzamide
CID 62342062

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-5-nitrobenzamide?
The IUPAC name of 2-cyclopentylsulfanyl-5-nitrobenzamide (CID 84594639) is 2-cyclopentylsulfanyl-5-nitrobenzamide.
What is the SMILES notation for 2-cyclopentylsulfanyl-5-nitrobenzamide?
The canonical SMILES for 2-cyclopentylsulfanyl-5-nitrobenzamide is NC(=O)c1cc([N+](=O)[O-])ccc1SC1CCCC1.
What is the InChIKey of 2-cyclopentylsulfanyl-5-nitrobenzamide?
The InChIKey is NSLCGQIUKCKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-12(15)10-7-8(14(16)17)5-6-11(10)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,13,15).
What are the key properties of 2-cyclopentylsulfanyl-5-nitrobenzamide?
2-cyclopentylsulfanyl-5-nitrobenzamide has a molecular weight of 266.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-5-nitrobenzamide is sourced from PubChem (CID 84594639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).