4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C19H17ClN4O3S2 — CID 92546648

IUPAC4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H17ClN4O3S2/c20-15-9-8-14(12-16(15)29(26,27)24-10-4-5-11-24)17(25)21-19-23-22-18(28-19)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H,21,23,25)
InChIKeyJHNZBXNFNWMJGY-UHFFFAOYSA-N
MW448.96 g/mol
LogP3.90
Rot. Bonds5

About 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 92546648) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID92546648
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC Name4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H17ClN4O3S2/c20-15-9-8-14(12-16(15)29(26,27)24-10-4-5-11-24)17(25)21-19-23-22-18(28-19)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H,21,23,25)
InChIKeyJHNZBXNFNWMJGY-UHFFFAOYSA-N
XLogP3.90
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272
3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 100752530
4-chloro-3-[(4-fluorophenyl)sulfamoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 24649153
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2991907
N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2089918
N-(2-benzylphenyl)-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3247627
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16549562
6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 27991303
4-chloro-N'-phenyl-3-piperidin-1-ylsulfonylbenzohydrazide
CID 78774797
3-morpholin-4-ylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 55455571
3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 92546648) is 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JHNZBXNFNWMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c20-15-9-8-14(12-16(15)29(26,27)24-10-4-5-11-24)17(25)21-19-23-22-18(28-19)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H,21,23,25).
What are the key properties of 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 448.96 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 92546648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).