3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline

C14H13ClN2O2S — CID 80888503

IUPAC3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
SMILESCCNc1cc(Sc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2S/c1-2-16-11-7-12(17(18)19)9-14(8-11)20-13-5-3-10(15)4-6-13/h3-9,16H,2H2,1H3
InChIKeyYQMQTTRHQVPEJZ-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.83
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline

3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline (PubChem CID 80888503) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
PubChem CID80888503
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
SMILESCCNc1cc(Sc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2S/c1-2-16-11-7-12(17(18)19)9-14(8-11)20-13-5-3-10(15)4-6-13/h3-9,16H,2H2,1H3
InChIKeyYQMQTTRHQVPEJZ-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

3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline
CID 5235781
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
CID 168583294
N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4304599
methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
CID 80886168
methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565080
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline (CID 80888503) is 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline is CCNc1cc(Sc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline?
The InChIKey is YQMQTTRHQVPEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-2-16-11-7-12(17(18)19)9-14(8-11)20-13-5-3-10(15)4-6-13/h3-9,16H,2H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline?
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-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-5-nitroaniline is sourced from PubChem (CID 80888503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).