N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide

C21H21ClN4O4S — CID 53204920

IUPACN-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)c(Cl)c1
InChIInChI=1S/C21H21ClN4O4S/c1-13-5-8-17(16(22)11-13)25-31(28,29)18-12-15(7-6-14(18)2)19-23-20(30-24-19)21(27)26-9-3-4-10-26/h5-8,11-12,25H,3-4,9-10H2,1-2H3
InChIKeyLNZKYUJRWYVTFJ-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.04
Rot. Bonds5

About N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide

N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 53204920) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
PubChem CID53204920
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC NameN-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)c(Cl)c1
InChIInChI=1S/C21H21ClN4O4S/c1-13-5-8-17(16(22)11-13)25-31(28,29)18-12-15(7-6-14(18)2)19-23-20(30-24-19)21(27)26-9-3-4-10-26/h5-8,11-12,25H,3-4,9-10H2,1-2H3
InChIKeyLNZKYUJRWYVTFJ-UHFFFAOYSA-N
XLogP4.04
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 53205187
N-(3-chloro-4-methylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205011
N-(2-methoxyphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205053
N-(2,6-dimethylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204995
N-(2-ethoxyphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204945
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide
CID 53205151
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(4-chlorophenyl)methyl]-2-methylbenzenesulfonamide
CID 53205141
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 53205144
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide
CID 53205174
N-(2-chloro-4-methylphenyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126466
N-(2,4-dimethylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53126534
[3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-piperidin-1-ylmethanone
CID 53205049

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 53204920) is N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The InChIKey is LNZKYUJRWYVTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-13-5-8-17(16(22)11-13)25-31(28,29)18-12-15(7-6-14(18)2)19-23-20(30-24-19)21(27)26-9-3-4-10-26/h5-8,11-12,25H,3-4,9-10H2,1-2H3.
What are the key properties of N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 460.94 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 53204920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).