N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide

C18H18N2O2S — CID 143260871

IUPACN,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide
SMILESCc1ccc(S(=O)(=O)/N=C/N(C)C)cc1C#Cc1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-15-9-12-18(23(21,22)19-14-20(2)3)13-17(15)11-10-16-7-5-4-6-8-16/h4-9,12-14H,1-3H3/b19-14+
InChIKeyHVVZKMMCBDLNHQ-XMHGGMMESA-N
MW326.42 g/mol
LogP2.67
Rot. Bonds3

About N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide

N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide (PubChem CID 143260871) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide
PubChem CID143260871
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide
SMILESCc1ccc(S(=O)(=O)/N=C/N(C)C)cc1C#Cc1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-15-9-12-18(23(21,22)19-14-20(2)3)13-17(15)11-10-16-7-5-4-6-8-16/h4-9,12-14H,1-3H3/b19-14+
InChIKeyHVVZKMMCBDLNHQ-XMHGGMMESA-N
XLogP2.67
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide?
The IUPAC name of N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide (CID 143260871) is N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide is Cc1ccc(S(=O)(=O)/N=C/N(C)C)cc1C#Cc1ccccc1.
What is the InChIKey of N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide?
The InChIKey is HVVZKMMCBDLNHQ-XMHGGMMESA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-15-9-12-18(23(21,22)19-14-20(2)3)13-17(15)11-10-16-7-5-4-6-8-16/h4-9,12-14H,1-3H3/b19-14+.
What are the key properties of N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide?
N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide has a molecular weight of 326.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[4-methyl-3-(2-phenylethynyl)phenyl]sulfonylmethanimidamide is sourced from PubChem (CID 143260871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).