3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide

C18H21N3O4S2 — CID 4835973

IUPAC3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H21N3O4S2/c1-4-21(5-2)27(24,25)17-10-9-14(3)18(12-17)20-26(22,23)16-8-6-7-15(11-16)13-19/h6-12,20H,4-5H2,1-3H3
InChIKeyPVBOIQZGMFELIS-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.70
Rot. Bonds7

About 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide

3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide (PubChem CID 4835973) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide
PubChem CID4835973
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H21N3O4S2/c1-4-21(5-2)27(24,25)17-10-9-14(3)18(12-17)20-26(22,23)16-8-6-7-15(11-16)13-19/h6-12,20H,4-5H2,1-3H3
InChIKeyPVBOIQZGMFELIS-UHFFFAOYSA-N
XLogP2.70
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-N-[4-(diethylsulfamoyl)phenyl]benzenesulfonamide
CID 4967372
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
3-[(3-bromophenyl)sulfonylamino]-N,N,4-trimethylbenzenesulfonamide
CID 26979142
3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide
CID 30766179
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 5181058
4-cyano-N-[5-(diethylsulfamoyl)-2-methylphenyl]benzamide
CID 4810842
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
3-cyano-N-(3-hydroxy-2-methylphenyl)benzenesulfonamide
CID 64794037
N-(4-bromo-2-ethylphenyl)-3-cyanobenzenesulfonamide
CID 80970330
N-(3-chloro-2-methylphenyl)-3-cyanobenzenesulfonamide
CID 7938773
methyl 4-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]benzoate
CID 24510131

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide (CID 4835973) is 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide?
The InChIKey is PVBOIQZGMFELIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-4-21(5-2)27(24,25)17-10-9-14(3)18(12-17)20-26(22,23)16-8-6-7-15(11-16)13-19/h6-12,20H,4-5H2,1-3H3.
What are the key properties of 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide?
3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide has a molecular weight of 407.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 4835973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).