N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide

C16H22N2O2S — CID 22262364

IUPACN-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
SMILESCCN(CC1(C#N)CC1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H22N2O2S/c1-5-18(11-16(10-17)6-7-16)21(19,20)15-13(3)8-12(2)9-14(15)4/h8-9H,5-7,11H2,1-4H3
InChIKeyGNFHDXHPLLJVLB-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.93
Rot. Bonds5

About N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide

N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide (PubChem CID 22262364) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
PubChem CID22262364
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
SMILESCCN(CC1(C#N)CC1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H22N2O2S/c1-5-18(11-16(10-17)6-7-16)21(19,20)15-13(3)8-12(2)9-14(15)4/h8-9H,5-7,11H2,1-4H3
InChIKeyGNFHDXHPLLJVLB-UHFFFAOYSA-N
XLogP2.93
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 69170687
N-[4-[4-[4-[4-aminobutyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 11115779
3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62826868
N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 11341646
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide
CID 91510768
N,N-diethyl-2,6-dimethyl-4-(methylamino)benzenesulfonamide
CID 107328499
N,N-diethyl-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 60754894
N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 61425521
N-butyl-N-(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide
CID 61448329
N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide
CID 69172720
1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242056

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide (CID 22262364) is N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide is CCN(CC1(C#N)CC1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is GNFHDXHPLLJVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-5-18(11-16(10-17)6-7-16)21(19,20)15-13(3)8-12(2)9-14(15)4/h8-9H,5-7,11H2,1-4H3.
What are the key properties of N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide?
N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 22262364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).