4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide

C19H30N6O3S — CID 53077736

IUPAC4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NCCCN1CCCC1
InChIInChI=1S/C19H30N6O3S/c1-23(2)29(27,28)16-8-9-18-17(15-16)21-22-25(18)14-5-7-19(26)20-10-6-13-24-11-3-4-12-24/h8-9,15H,3-7,10-14H2,1-2H3,(H,20,26)
InChIKeyDAZLUXFGBLGWIB-UHFFFAOYSA-N
MW422.56 g/mol
LogP1.06
Rot. Bonds10

About 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide

4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide (PubChem CID 53077736) has the molecular formula C19H30N6O3S and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
PubChem CID53077736
Molecular FormulaC19H30N6O3S
Molecular Weight422.56 g/mol
Exact Mass422.21
IUPAC Name4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NCCCN1CCCC1
InChIInChI=1S/C19H30N6O3S/c1-23(2)29(27,28)16-8-9-18-17(15-16)21-22-25(18)14-5-7-19(26)20-10-6-13-24-11-3-4-12-24/h8-9,15H,3-7,10-14H2,1-2H3,(H,20,26)
InChIKeyDAZLUXFGBLGWIB-UHFFFAOYSA-N
XLogP1.06
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077726
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077605
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 97043859
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
N-(4-acetylphenyl)-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077664
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064146
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
1-[3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanoyl]piperidine-4-carboxamide
CID 53064458
N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide
CID 53077787

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The IUPAC name of 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide (CID 53077736) is 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The canonical SMILES for 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide is CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NCCCN1CCCC1.
What is the InChIKey of 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide?
The InChIKey is DAZLUXFGBLGWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3S/c1-23(2)29(27,28)16-8-9-18-17(15-16)21-22-25(18)14-5-7-19(26)20-10-6-13-24-11-3-4-12-24/h8-9,15H,3-7,10-14H2,1-2H3,(H,20,26).
What are the key properties of 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide?
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide has a molecular weight of 422.56 g/mol, XLogP of 1.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide is sourced from PubChem (CID 53077736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).