ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate

C14H20N2O4S — CID 107352650

IUPACethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
SMILESCCCNc1c(CSCC(=O)OCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4S/c1-3-8-15-14-11(6-5-7-12(14)16(18)19)9-21-10-13(17)20-4-2/h5-7,15H,3-4,8-10H2,1-2H3
InChIKeyKOZCYVZMTWRAPK-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.21
Rot. Bonds9

About ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate

ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate (PubChem CID 107352650) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
PubChem CID107352650
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
SMILESCCCNc1c(CSCC(=O)OCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4S/c1-3-8-15-14-11(6-5-7-12(14)16(18)19)9-21-10-13(17)20-4-2/h5-7,15H,3-4,8-10H2,1-2H3
InChIKeyKOZCYVZMTWRAPK-UHFFFAOYSA-N
XLogP3.21
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
2-[(2-methylfuran-3-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107782337
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352852
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352694
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate (CID 107352650) is ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate is CCCNc1c(CSCC(=O)OCC)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate?
The InChIKey is KOZCYVZMTWRAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-8-15-14-11(6-5-7-12(14)16(18)19)9-21-10-13(17)20-4-2/h5-7,15H,3-4,8-10H2,1-2H3.
What are the key properties of ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate?
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate has a molecular weight of 312.39 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 107352650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).