4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C15H17BrN4O3S3 — CID 2203626

IUPAC4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C15H17BrN4O3S3/c1-2-24-15-19-18-14(25-15)17-13(21)10-5-6-11(16)12(9-10)26(22,23)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,21)
InChIKeyUMMPNQQJAFDQAE-UHFFFAOYSA-N
MW477.43 g/mol
LogP3.45
Rot. Bonds6

About 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2203626) has the molecular formula C15H17BrN4O3S3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2203626
Molecular FormulaC15H17BrN4O3S3
Molecular Weight477.43 g/mol
Exact Mass475.96
IUPAC Name4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C15H17BrN4O3S3/c1-2-24-15-19-18-14(25-15)17-13(21)10-5-6-11(16)12(9-10)26(22,23)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,21)
InChIKeyUMMPNQQJAFDQAE-UHFFFAOYSA-N
XLogP3.45
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16549562
4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2991907
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 3369333
3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 100752530
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2174228
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1081046
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4611534
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 35865509
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 17308400
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2130717

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2203626) is 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is CCSc1nnc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)s1.
What is the InChIKey of 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is UMMPNQQJAFDQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3S3/c1-2-24-15-19-18-14(25-15)17-13(21)10-5-6-11(16)12(9-10)26(22,23)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,21).
What are the key properties of 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 477.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2203626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).