N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide

C20H29N5O3S — CID 53077726

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H29N5O3S/c1-24(2)29(27,28)17-10-11-19-18(15-17)22-23-25(19)14-6-9-20(26)21-13-12-16-7-4-3-5-8-16/h7,10-11,15H,3-6,8-9,12-14H2,1-2H3,(H,21,26)
InChIKeyWGIMZIFUQNVFEQ-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.47
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide (PubChem CID 53077726) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
PubChem CID53077726
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H29N5O3S/c1-24(2)29(27,28)17-10-11-19-18(15-17)22-23-25(19)14-6-9-20(26)21-13-12-16-7-4-3-5-8-16/h7,10-11,15H,3-6,8-9,12-14H2,1-2H3,(H,21,26)
InChIKeyWGIMZIFUQNVFEQ-UHFFFAOYSA-N
XLogP2.47
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53077736
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 97043859
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077605
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
N-(4-acetylphenyl)-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077664
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890179
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890180
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648906
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-[2-(cyclohexen-1-yl)ethyl]-5-(dimethylsulfamoyl)-1-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 50802064

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide (CID 53077726) is N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide is CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide?
The InChIKey is WGIMZIFUQNVFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-24(2)29(27,28)17-10-11-19-18(15-17)22-23-25(19)14-6-9-20(26)21-13-12-16-7-4-3-5-8-16/h7,10-11,15H,3-6,8-9,12-14H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide has a molecular weight of 419.55 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide is sourced from PubChem (CID 53077726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).