4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide

C14H19N5O3S — CID 135103024

IUPAC4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)NCCCn2ccnn2)cc1
InChIInChI=1S/C14H19N5O3S/c1-2-23(21,22)17-13-6-4-12(5-7-13)14(20)15-8-3-10-19-11-9-16-18-19/h4-7,9,11,17H,2-3,8,10H2,1H3,(H,15,20)
InChIKeyWRDGJISAWHVIFZ-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.86
Rot. Bonds8

About 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide

4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide (PubChem CID 135103024) has the molecular formula C14H19N5O3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
PubChem CID135103024
Molecular FormulaC14H19N5O3S
Molecular Weight337.40 g/mol
Exact Mass337.12
IUPAC Name4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)NCCCn2ccnn2)cc1
InChIInChI=1S/C14H19N5O3S/c1-2-23(21,22)17-13-6-4-12(5-7-13)14(20)15-8-3-10-19-11-9-16-18-19/h4-7,9,11,17H,2-3,8,10H2,1H3,(H,15,20)
InChIKeyWRDGJISAWHVIFZ-UHFFFAOYSA-N
XLogP0.86
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
N-[3-(methylamino)propyl]-4-(propylsulfonylamino)benzamide;hydrochloride
CID 119431070
5-hydrazinyl-N-[3-(triazol-1-yl)propyl]pyridine-2-carboxamide
CID 104643052
2-ethyl-N-[4-(triazol-1-yl)butyl]butanamide
CID 75453912
2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
CID 91775896
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133
4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide
CID 119066563
2,6-dimethoxy-N-[3-(triazol-1-yl)propyl]pyridine-3-carboxamide
CID 91768013
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
CID 72881756
2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
CID 119069659
(2S)-2-amino-N-[3-(triazol-1-yl)propyl]hexanamide
CID 107146486

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide?
The IUPAC name of 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide (CID 135103024) is 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide.
What is the SMILES notation for 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide?
The canonical SMILES for 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide is CCS(=O)(=O)Nc1ccc(C(=O)NCCCn2ccnn2)cc1.
What is the InChIKey of 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide?
The InChIKey is WRDGJISAWHVIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-2-23(21,22)17-13-6-4-12(5-7-13)14(20)15-8-3-10-19-11-9-16-18-19/h4-7,9,11,17H,2-3,8,10H2,1H3,(H,15,20).
What are the key properties of 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide?
4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide has a molecular weight of 337.40 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide is sourced from PubChem (CID 135103024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).