2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

C11H21N5O3S2 — CID 64509925

IUPAC2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C11H21N5O3S2/c1-4-21(18,19)15-9(5-6-20-3)11(17)16(2)7-10-12-8-13-14-10/h8-9,15H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyOTQGLSXFPOMGNW-UHFFFAOYSA-N
MW335.46 g/mol
LogP-0.18
Rot. Bonds9

About 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (PubChem CID 64509925) has the molecular formula C11H21N5O3S2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
PubChem CID64509925
Molecular FormulaC11H21N5O3S2
Molecular Weight335.46 g/mol
Exact Mass335.11
IUPAC Name2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C11H21N5O3S2/c1-4-21(18,19)15-9(5-6-20-3)11(17)16(2)7-10-12-8-13-14-10/h8-9,15H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyOTQGLSXFPOMGNW-UHFFFAOYSA-N
XLogP-0.18
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The IUPAC name of 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (CID 64509925) is 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The canonical SMILES for 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is CCS(=O)(=O)NC(CCSC)C(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The InChIKey is OTQGLSXFPOMGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O3S2/c1-4-21(18,19)15-9(5-6-20-3)11(17)16(2)7-10-12-8-13-14-10/h8-9,15H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide has a molecular weight of 335.46 g/mol, XLogP of -0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is sourced from PubChem (CID 64509925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).