N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H17N5O3S3 — CID 2367153

IUPACN-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC1=CSC(=C1)C2=NC(=NN2)SCC(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N
InChIInChI=1S/C16H17N5O3S3/c17-27(23,24)12-5-3-11(4-6-12)7-8-18-14(22)10-26-16-19-15(20-21-16)13-2-1-9-25-13/h1-6,9H,7-8,10H2,(H,18,22)(H2,17,23,24)(H,19,20,21)
InChIKeyNCLUQJNDQYXECP-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.10
Rot. Bonds8

About N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2367153) has the molecular formula C16H17N5O3S3 and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2367153
Molecular FormulaC16H17N5O3S3
Molecular Weight423.50 g/mol
Exact Mass423.05
IUPAC NameN-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC1=CSC(=C1)C2=NC(=NN2)SCC(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N
InChIInChI=1S/C16H17N5O3S3/c17-27(23,24)12-5-3-11(4-6-12)7-8-18-14(22)10-26-16-19-15(20-21-16)13-2-1-9-25-13/h1-6,9H,7-8,10H2,(H,18,22)(H2,17,23,24)(H,19,20,21)
InChIKeyNCLUQJNDQYXECP-UHFFFAOYSA-N
XLogP2.10
TPSA193.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity593

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3382766
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2116390
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2407630
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2424615
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 2999824
2-{4-Ethyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 3171999
N-Allyl-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3226914
N-Butyl-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3226916
N-(3-Methyl-butyl)-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3226918
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3997187
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5139159
N-ethyl-2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15945078

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2367153) is N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is C1=CSC(=C1)C2=NC(=NN2)SCC(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N.
What is the InChIKey of N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NCLUQJNDQYXECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S3/c17-27(23,24)12-5-3-11(4-6-12)7-8-18-14(22)10-26-16-19-15(20-21-16)13-2-1-9-25-13/h1-6,9H,7-8,10H2,(H,18,22)(H2,17,23,24)(H,19,20,21).
What are the key properties of N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2367153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).