4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide

C14H19N3O3S — CID 107298199

IUPAC4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
SMILESCCNc1ccc(C(=O)NCC2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-15-12-4-3-11(7-13(12)17(19)20)14(18)16-8-10-5-6-21-9-10/h3-4,7,10,15H,2,5-6,8-9H2,1H3,(H,16,18)
InChIKeyMHJNVCWWHRGYSV-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.51
Rot. Bonds6

About 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide

4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107298199) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107298199
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
SMILESCCNc1ccc(C(=O)NCC2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-15-12-4-3-11(7-13(12)17(19)20)14(18)16-8-10-5-6-21-9-10/h3-4,7,10,15H,2,5-6,8-9H2,1H3,(H,16,18)
InChIKeyMHJNVCWWHRGYSV-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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

N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
CID 107296627
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064692
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
5-chloro-2-(ethylamino)-N-(thiolan-3-ylmethyl)benzamide
CID 107298119
N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide
CID 26910705
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579379

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide (CID 107298199) is 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide is CCNc1ccc(C(=O)NCC2CCSC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is MHJNVCWWHRGYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-15-12-4-3-11(7-13(12)17(19)20)14(18)16-8-10-5-6-21-9-10/h3-4,7,10,15H,2,5-6,8-9H2,1H3,(H,16,18).
What are the key properties of 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide?
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107298199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).