2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide

C13H14ClN3O2S2 — CID 83164170

IUPAC2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide
SMILESNc1cccc(SCCS(=O)(=O)Nc2cnccc2Cl)c1
InChIInChI=1S/C13H14ClN3O2S2/c14-12-4-5-16-9-13(12)17-21(18,19)7-6-20-11-3-1-2-10(15)8-11/h1-5,8-9,17H,6-7,15H2
InChIKeyMBOJKTDTNOAECN-UHFFFAOYSA-N
MW343.86 g/mol
LogP2.85
Rot. Bonds6

About 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide

2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide (PubChem CID 83164170) has the molecular formula C13H14ClN3O2S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide
PubChem CID83164170
Molecular FormulaC13H14ClN3O2S2
Molecular Weight343.86 g/mol
Exact Mass343.02
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide
SMILESNc1cccc(SCCS(=O)(=O)Nc2cnccc2Cl)c1
InChIInChI=1S/C13H14ClN3O2S2/c14-12-4-5-16-9-13(12)17-21(18,19)7-6-20-11-3-1-2-10(15)8-11/h1-5,8-9,17H,6-7,15H2
InChIKeyMBOJKTDTNOAECN-UHFFFAOYSA-N
XLogP2.85
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide (CID 83164170) is 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide is Nc1cccc(SCCS(=O)(=O)Nc2cnccc2Cl)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide?
The InChIKey is MBOJKTDTNOAECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S2/c14-12-4-5-16-9-13(12)17-21(18,19)7-6-20-11-3-1-2-10(15)8-11/h1-5,8-9,17H,6-7,15H2.
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide?
2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide has a molecular weight of 343.86 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(4-chloro-3-pyridinyl)ethanesulfonamide is sourced from PubChem (CID 83164170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).