(NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide

C15H15NO3S2 — CID 16754001

IUPAC(NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide
SMILESCc1ccc([S@](=O)c2ccccc2/C=N/S(C)(=O)=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-12-7-9-14(10-8-12)20(17)15-6-4-3-5-13(15)11-16-21(2,18)19/h3-11H,1-2H3/b16-11+/t20-/m0/s1
InChIKeyNRVWEBUYYWQWJX-PRDNPTHXSA-N
MW321.42 g/mol
LogP2.54
Rot. Bonds4

About (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide

(NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide (PubChem CID 16754001) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide
PubChem CID16754001
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name(NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide
SMILESCc1ccc([S@](=O)c2ccccc2/C=N/S(C)(=O)=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-12-7-9-14(10-8-12)20(17)15-6-4-3-5-13(15)11-16-21(2,18)19/h3-11H,1-2H3/b16-11+/t20-/m0/s1
InChIKeyNRVWEBUYYWQWJX-PRDNPTHXSA-N
XLogP2.54
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide?
The IUPAC name of (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide (CID 16754001) is (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide.
What is the SMILES notation for (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide?
The canonical SMILES for (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide is Cc1ccc([S@](=O)c2ccccc2/C=N/S(C)(=O)=O)cc1.
What is the InChIKey of (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide?
The InChIKey is NRVWEBUYYWQWJX-PRDNPTHXSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-12-7-9-14(10-8-12)20(17)15-6-4-3-5-13(15)11-16-21(2,18)19/h3-11H,1-2H3/b16-11+/t20-/m0/s1.
What are the key properties of (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide?
(NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide has a molecular weight of 321.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methylidene]methanesulfonamide is sourced from PubChem (CID 16754001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).