N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C15H17ClN4O3S3 — CID 4797273

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1
InChIInChI=1S/C15H17ClN4O3S3/c1-10-18-19-15(25-10)24-9-14(21)17-13-8-11(4-5-12(13)16)26(22,23)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,21)
InChIKeyAJVJHYPUHOFPEB-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.02
Rot. Bonds6

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 4797273) has the molecular formula C15H17ClN4O3S3 and a molecular weight of 432.98 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID4797273
Molecular FormulaC15H17ClN4O3S3
Molecular Weight432.98 g/mol
Exact Mass432.02
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1
InChIInChI=1S/C15H17ClN4O3S3/c1-10-18-19-15(25-10)24-9-14(21)17-13-8-11(4-5-12(13)16)26(22,23)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,21)
InChIKeyAJVJHYPUHOFPEB-UHFFFAOYSA-N
XLogP3.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 4797273) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is AJVJHYPUHOFPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S3/c1-10-18-19-15(25-10)24-9-14(21)17-13-8-11(4-5-12(13)16)26(22,23)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,21).
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 432.98 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4797273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).