2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide

C20H29N3O3S — CID 91510768

IUPAC2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide
SMILESCCN(CCCCNC(=O)C1CC1C#N)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H29N3O3S/c1-5-23(9-7-6-8-22-20(24)18-12-17(18)13-21)27(25,26)19-15(3)10-14(2)11-16(19)4/h10-11,17-18H,5-9,12H2,1-4H3,(H,22,24)
InChIKeyAGPPERLSYCOBEV-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.68
Rot. Bonds9

About 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide

2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide (PubChem CID 91510768) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide
PubChem CID91510768
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide
SMILESCCN(CCCCNC(=O)C1CC1C#N)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H29N3O3S/c1-5-23(9-7-6-8-22-20(24)18-12-17(18)13-21)27(25,26)19-15(3)10-14(2)11-16(19)4/h10-11,17-18H,5-9,12H2,1-4H3,(H,22,24)
InChIKeyAGPPERLSYCOBEV-UHFFFAOYSA-N
XLogP2.68
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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
2,4,6-trimethyl-N-[3-[(2,4,6-trimethylphenyl)sulfonyl-[3-[(2,4,6-trimethylphenyl)sulfonyl-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]propyl]amino]propyl]benzenesulfonamide
CID 10056638
N-[(1-cyanocyclopropyl)methyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 22262364
N-butyl-N-(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide
CID 61448329
N-[3-[3-[3-[3-[cyclopropylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]-N'-hydroxyhexanediamide
CID 11586216
N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 61425521
N-ethyl-4-hydrazinyl-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107327891
4-amino-N-butyl-N-ethyl-2,6-dimethylbenzenesulfonamide
CID 79589441
3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62826868

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide (CID 91510768) is 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide is CCN(CCCCNC(=O)C1CC1C#N)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide?
The InChIKey is AGPPERLSYCOBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-5-23(9-7-6-8-22-20(24)18-12-17(18)13-21)27(25,26)19-15(3)10-14(2)11-16(19)4/h10-11,17-18H,5-9,12H2,1-4H3,(H,22,24).
What are the key properties of 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide?
2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91510768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).