1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide

C15H23N5O3S — CID 60552393

IUPAC1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide
SMILESCCN(CCCNC(=O)c1ccc2c(c1)nnn2CC)S(C)(=O)=O
InChIInChI=1S/C15H23N5O3S/c1-4-19(24(3,22)23)10-6-9-16-15(21)12-7-8-14-13(11-12)17-18-20(14)5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,21)
InChIKeyWEJXLWOGZRSQAM-UHFFFAOYSA-N
MW353.45 g/mol
LogP0.85
Rot. Bonds8

About 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide

1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide (PubChem CID 60552393) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide
PubChem CID60552393
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Name1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide
SMILESCCN(CCCNC(=O)c1ccc2c(c1)nnn2CC)S(C)(=O)=O
InChIInChI=1S/C15H23N5O3S/c1-4-19(24(3,22)23)10-6-9-16-15(21)12-7-8-14-13(11-12)17-18-20(14)5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,21)
InChIKeyWEJXLWOGZRSQAM-UHFFFAOYSA-N
XLogP0.85
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-[4-(N-methylanilino)butyl]benzotriazole-5-carboxamide
CID 60566120
1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide
CID 51297094
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
1-ethyl-N-(2-hydroxyethyl)-N-methylbenzotriazole-5-carboxamide
CID 60740881
4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
CID 80974274
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
3-amino-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-fluorobenzamide
CID 61139821
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide (CID 60552393) is 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide is CCN(CCCNC(=O)c1ccc2c(c1)nnn2CC)S(C)(=O)=O.
What is the InChIKey of 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide?
The InChIKey is WEJXLWOGZRSQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-4-19(24(3,22)23)10-6-9-16-15(21)12-7-8-14-13(11-12)17-18-20(14)5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,21).
What are the key properties of 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide?
1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 60552393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).