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

C19H15ClN2O3S — CID 5235781

IUPAC3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline
SMILESCOc1ccc(Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H15ClN2O3S/c1-25-17-6-4-14(5-7-17)21-15-10-16(22(23)24)12-19(11-15)26-18-8-2-13(20)3-9-18/h2-12,21H,1H3
InChIKeyIJQSZDFUBPYJJR-UHFFFAOYSA-N
MW386.86 g/mol
LogP6.15
Rot. Bonds6

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

3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline (PubChem CID 5235781) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline
PubChem CID5235781
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline
SMILESCOc1ccc(Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H15ClN2O3S/c1-25-17-6-4-14(5-7-17)21-15-10-16(22(23)24)12-19(11-15)26-18-8-2-13(20)3-9-18/h2-12,21H,1H3
InChIKeyIJQSZDFUBPYJJR-UHFFFAOYSA-N
XLogP6.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 56.15
H-Bond Donors ≤ 51
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-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565080
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4304599
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole
CID 975456
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate
CID 66628033

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline (CID 5235781) is 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline is COc1ccc(Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline?
The InChIKey is IJQSZDFUBPYJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-25-17-6-4-14(5-7-17)21-15-10-16(22(23)24)12-19(11-15)26-18-8-2-13(20)3-9-18/h2-12,21H,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline?
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline has a molecular weight of 386.86 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline is sourced from PubChem (CID 5235781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).