N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

C18H22N2O2S — CID 2872827

IUPACN,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCCN(CC)C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-4-20(5-2)18(16-9-7-6-8-10-16)19-23(21,22)17-13-11-15(3)12-14-17/h6-14H,4-5H2,1-3H3
InChIKeyQTMKLFSJAVHCMP-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.47
Rot. Bonds5

About N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (PubChem CID 2872827) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
PubChem CID2872827
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCCN(CC)C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-4-20(5-2)18(16-9-7-6-8-10-16)19-23(21,22)17-13-11-15(3)12-14-17/h6-14H,4-5H2,1-3H3
InChIKeyQTMKLFSJAVHCMP-UHFFFAOYSA-N
XLogP3.47
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (CID 2872827) is N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is CCN(CC)C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The InChIKey is QTMKLFSJAVHCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-4-20(5-2)18(16-9-7-6-8-10-16)19-23(21,22)17-13-11-15(3)12-14-17/h6-14H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide has a molecular weight of 330.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 2872827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).