N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide

C13H18N2O2S — CID 61126681

IUPACN-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-4-5-11-6-8-12(9-7-11)18(16,17)15-13(2,3)10-14/h6-9,15H,4-5H2,1-3H3
InChIKeyRCDSOKRHQCLDJR-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.22
Rot. Bonds5

About N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide

N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide (PubChem CID 61126681) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide
PubChem CID61126681
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-4-5-11-6-8-12(9-7-11)18(16,17)15-13(2,3)10-14/h6-9,15H,4-5H2,1-3H3
InChIKeyRCDSOKRHQCLDJR-UHFFFAOYSA-N
XLogP2.22
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
N-(2-methylbutan-2-yl)-4-propylbenzenesulfonamide
CID 19682071
4-bromo-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 61128073
N-[4-(tert-butylsulfamoyl)phenyl]-4-propylbenzenesulfonamide
CID 17380992
N-iodo-4-propylbenzenesulfonamide
CID 143564822
N-(2-methylprop-2-enyl)-4-propylbenzenesulfonamide
CID 114616423
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 103721139
2-cyclopropyl-2-[(4-propylphenyl)sulfonylamino]propanoic acid
CID 43361662
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 79186574
1-tert-butylsulfonyl-4-propylbenzene
CID 20680785
N-(2-hydroxy-2-methylbutyl)-4-propylbenzenesulfonamide
CID 65112900

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide (CID 61126681) is N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide?
The InChIKey is RCDSOKRHQCLDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-5-11-6-8-12(9-7-11)18(16,17)15-13(2,3)10-14/h6-9,15H,4-5H2,1-3H3.
What are the key properties of N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide?
N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide is sourced from PubChem (CID 61126681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).