3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline

C12H10ClN3O2S — CID 80890461

IUPAC3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
SMILESCNc1cc(Sc2ncccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O2S/c1-14-8-5-9(16(17)18)7-10(6-8)19-12-11(13)3-2-4-15-12/h2-7,14H,1H3
InChIKeyUAUQPSBZYSJNFV-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.84
Rot. Bonds4

About 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline

3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline (PubChem CID 80890461) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
PubChem CID80890461
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
SMILESCNc1cc(Sc2ncccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O2S/c1-14-8-5-9(16(17)18)7-10(6-8)19-12-11(13)3-2-4-15-12/h2-7,14H,1H3
InChIKeyUAUQPSBZYSJNFV-UHFFFAOYSA-N
XLogP3.84
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.84
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-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529985
3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80892895
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 51319427
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
CID 80891805
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline?
The IUPAC name of 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline (CID 80890461) is 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline?
The canonical SMILES for 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline is CNc1cc(Sc2ncccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline?
The InChIKey is UAUQPSBZYSJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-14-8-5-9(16(17)18)7-10(6-8)19-12-11(13)3-2-4-15-12/h2-7,14H,1H3.
What are the key properties of 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline?
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline has a molecular weight of 295.75 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline is sourced from PubChem (CID 80890461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).