2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide

C14H19N3O3S — CID 103064701

IUPAC2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide
SMILESCCCNc1cccc(C(=O)NC2CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-7-15-12-5-3-4-11(13(12)17(19)20)14(18)16-10-6-8-21-9-10/h3-5,10,15H,2,6-9H2,1H3,(H,16,18)
InChIKeyRIGWDYAXRBDXOI-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.65
Rot. Bonds6

About 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide

2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide (PubChem CID 103064701) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide
PubChem CID103064701
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide
SMILESCCCNc1cccc(C(=O)NC2CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-7-15-12-5-3-4-11(13(12)17(19)20)14(18)16-10-6-8-21-9-10/h3-5,10,15H,2,6-9H2,1H3,(H,16,18)
InChIKeyRIGWDYAXRBDXOI-UHFFFAOYSA-N
XLogP2.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.65
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

3-nitro-2-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064779
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064692
3-(ethylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540515
2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2,3-dihydroxy-N-(thiolan-3-yl)benzamide
CID 103063299
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551
3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540639
3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064603
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
3-chloro-6-(propylamino)-N-(thiolan-3-yl)pyridine-2-carboxamide
CID 103064677

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide?
The IUPAC name of 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide (CID 103064701) is 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide is CCCNc1cccc(C(=O)NC2CCSC2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide?
The InChIKey is RIGWDYAXRBDXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-7-15-12-5-3-4-11(13(12)17(19)20)14(18)16-10-6-8-21-9-10/h3-5,10,15H,2,6-9H2,1H3,(H,16,18).
What are the key properties of 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide?
2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 103064701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).