N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide

C14H18N4O3S3 — CID 21081461

IUPACN-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
SMILESCCCCSc1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1
InChIInChI=1S/C14H18N4O3S3/c1-3-4-9-22-14-17-16-13(23-14)18-24(20,21)12-7-5-11(6-8-12)15-10(2)19/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyJLDUADLWAVVAOX-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.19
Rot. Bonds8

About N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide

N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 21081461) has the molecular formula C14H18N4O3S3 and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
PubChem CID21081461
Molecular FormulaC14H18N4O3S3
Molecular Weight386.52 g/mol
Exact Mass386.05
IUPAC NameN-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
SMILESCCCCSc1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1
InChIInChI=1S/C14H18N4O3S3/c1-3-4-9-22-14-17-16-13(23-14)18-24(20,21)12-7-5-11(6-8-12)15-10(2)19/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyJLDUADLWAVVAOX-UHFFFAOYSA-N
XLogP3.19
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Acetamido-3-chlorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 10409391
5-(4-Acetamido-3-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 11047521
N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 395815
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 698762
5-(4-Acetamido-3-iodobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 11103137
5-(4-Acetamido-3-bromobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 11134231
N-[4-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 652436
N-[4-(5-Isopropyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-phenyl]-acetamide
CID 750640
N-(4-(((5-Methyl-1,3,4-thiadiazol-2-yl)amino)sulphonyl)phenyl)acetamide
CID 791566
N-(4-(((5-Ethyl-1,3,4-thiadiazol-2-yl)amino)sulfonyl)phenyl)acetamide
CID 745569
methyl N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamate
CID 657909
2-({5-[(methylsulfonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)-N,N-diphenylacetamide
CID 2270550

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide (CID 21081461) is N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide is CCCCSc1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1.
What is the InChIKey of N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is JLDUADLWAVVAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S3/c1-3-4-9-22-14-17-16-13(23-14)18-24(20,21)12-7-5-11(6-8-12)15-10(2)19/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 21081461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).