3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline

C14H13ClN2O2S — CID 80888370

IUPAC3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O2S/c1-2-16-12-4-3-5-13(14(12)17(18)19)20-11-8-6-10(15)7-9-11/h3-9,16H,2H2,1H3
InChIKeyAIBINQWSNZWNRW-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.83
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline

3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline (PubChem CID 80888370) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
PubChem CID80888370
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O2S/c1-2-16-12-4-3-5-13(14(12)17(18)19)20-11-8-6-10(15)7-9-11/h3-9,16H,2H2,1H3
InChIKeyAIBINQWSNZWNRW-UHFFFAOYSA-N
XLogP4.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.83
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

N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80873370
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80773568
N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
CID 80892997

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline (CID 80888370) is 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline is CCNc1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline?
The InChIKey is AIBINQWSNZWNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-2-16-12-4-3-5-13(14(12)17(18)19)20-11-8-6-10(15)7-9-11/h3-9,16H,2H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline?
3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline has a molecular weight of 308.79 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline is sourced from PubChem (CID 80888370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).