(NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide

C18H17N3OS — CID 135366783

IUPAC(NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide
SMILESCc1ccc([S@@](=O)/N=C/c2cccc(-c3cnn(C)c3)c2)cc1
InChIInChI=1S/C18H17N3OS/c1-14-6-8-18(9-7-14)23(22)20-11-15-4-3-5-16(10-15)17-12-19-21(2)13-17/h3-13H,1-2H3/b20-11+/t23-/m1/s1
InChIKeyHXQAREPSUIKFMY-HDWLGTTHSA-N
MW323.42 g/mol
LogP3.54
Rot. Bonds4

About (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide

(NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide (PubChem CID 135366783) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide.

Molecular Properties

Compound Name(NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide
PubChem CID135366783
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide
SMILESCc1ccc([S@@](=O)/N=C/c2cccc(-c3cnn(C)c3)c2)cc1
InChIInChI=1S/C18H17N3OS/c1-14-6-8-18(9-7-14)23(22)20-11-15-4-3-5-16(10-15)17-12-19-21(2)13-17/h3-13H,1-2H3/b20-11+/t23-/m1/s1
InChIKeyHXQAREPSUIKFMY-HDWLGTTHSA-N
XLogP3.54
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.54
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,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide?
The IUPAC name of (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide (CID 135366783) is (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide.
What is the SMILES notation for (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide?
The canonical SMILES for (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide is Cc1ccc([S@@](=O)/N=C/c2cccc(-c3cnn(C)c3)c2)cc1.
What is the InChIKey of (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide?
The InChIKey is HXQAREPSUIKFMY-HDWLGTTHSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-14-6-8-18(9-7-14)23(22)20-11-15-4-3-5-16(10-15)17-12-19-21(2)13-17/h3-13H,1-2H3/b20-11+/t23-/m1/s1.
What are the key properties of (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide?
(NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide has a molecular weight of 323.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-4-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methylidene]benzenesulfinamide is sourced from PubChem (CID 135366783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).