N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide

C21H22N2O2S2 — CID 2728432

IUPACN-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Sc2ncccc2NS(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-15(2)17-8-12-19(13-9-17)27(24,25)23-20-5-4-14-22-21(20)26-18-10-6-16(3)7-11-18/h4-15,23H,1-3H3
InChIKeyPBOCISFXBMRHEZ-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.47
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide

N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 2728432) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID2728432
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Sc2ncccc2NS(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-15(2)17-8-12-19(13-9-17)27(24,25)23-20-5-4-14-22-21(20)26-18-10-6-16(3)7-11-18/h4-15,23H,1-3H3
InChIKeyPBOCISFXBMRHEZ-UHFFFAOYSA-N
XLogP5.47
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide (CID 2728432) is N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide is Cc1ccc(Sc2ncccc2NS(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is PBOCISFXBMRHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-15(2)17-8-12-19(13-9-17)27(24,25)23-20-5-4-14-22-21(20)26-18-10-6-16(3)7-11-18/h4-15,23H,1-3H3.
What are the key properties of N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide?
N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 398.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2728432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).