N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide

C16H23N5O4S2 — CID 56543877

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2cc(S(=O)(=O)NCCOC)ccc2C)n[nH]c1=S
InChIInChI=1S/C16H23N5O4S2/c1-4-21-14(19-20-16(21)26)10-17-15(22)13-9-12(6-5-11(13)2)27(23,24)18-7-8-25-3/h5-6,9,18H,4,7-8,10H2,1-3H3,(H,17,22)(H,20,26)
InChIKeyIZQRAZOSKMSQAH-UHFFFAOYSA-N
MW413.53 g/mol
LogP1.12
Rot. Bonds9

About N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide (PubChem CID 56543877) has the molecular formula C16H23N5O4S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
PubChem CID56543877
Molecular FormulaC16H23N5O4S2
Molecular Weight413.53 g/mol
Exact Mass413.12
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2cc(S(=O)(=O)NCCOC)ccc2C)n[nH]c1=S
InChIInChI=1S/C16H23N5O4S2/c1-4-21-14(19-20-16(21)26)10-17-15(22)13-9-12(6-5-11(13)2)27(23,24)18-7-8-25-3/h5-6,9,18H,4,7-8,10H2,1-3H3,(H,17,22)(H,20,26)
InChIKeyIZQRAZOSKMSQAH-UHFFFAOYSA-N
XLogP1.12
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 56562296
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-(3-ethoxypropyl)-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 43002878
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56544048
5-(2-methoxyethylsulfamoyl)-2-methyl-N-[2-(methylamino)ethyl]benzamide
CID 119500095
N-[(3-chlorophenyl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 51163643
5-(2-methoxyethylsulfamoyl)-N,N,2-trimethylbenzamide
CID 43002807
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
N-heptan-2-yl-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 46515959
5-(2-methoxyethylsulfamoyl)-2-methyl-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390825
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(2-methylphenyl)methyl]benzamide
CID 39731459

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide (CID 56543877) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide is CCn1c(CNC(=O)c2cc(S(=O)(=O)NCCOC)ccc2C)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide?
The InChIKey is IZQRAZOSKMSQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4S2/c1-4-21-14(19-20-16(21)26)10-17-15(22)13-9-12(6-5-11(13)2)27(23,24)18-7-8-25-3/h5-6,9,18H,4,7-8,10H2,1-3H3,(H,17,22)(H,20,26).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide has a molecular weight of 413.53 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide is sourced from PubChem (CID 56543877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).