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

C27H25BrClN5O4S — CID 166352066

IUPACN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(Cc4nc(-c5ccccc5)no4)CC3)c2)c1
InChIInChI=1S/C27H25BrClN5O4S/c1-18-7-9-22(28)24(15-18)32-39(36,37)20-8-10-23(29)21(16-20)27(35)34-13-11-33(12-14-34)17-25-30-26(31-38-25)19-5-3-2-4-6-19/h2-10,15-16,32H,11-14,17H2,1H3
InChIKeyYXGDYCAJKXEWRC-UHFFFAOYSA-N
MW630.95 g/mol
LogP5.22
Rot. Bonds7

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

N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 166352066) has the molecular formula C27H25BrClN5O4S and a molecular weight of 630.95 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID166352066
Molecular FormulaC27H25BrClN5O4S
Molecular Weight630.95 g/mol
Exact Mass629.05
IUPAC NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(Cc4nc(-c5ccccc5)no4)CC3)c2)c1
InChIInChI=1S/C27H25BrClN5O4S/c1-18-7-9-22(28)24(15-18)32-39(36,37)20-8-10-23(29)21(16-20)27(35)34-13-11-33(12-14-34)17-25-30-26(31-38-25)19-5-3-2-4-6-19/h2-10,15-16,32H,11-14,17H2,1H3
InChIKeyYXGDYCAJKXEWRC-UHFFFAOYSA-N
XLogP5.22
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dimethylfuran-3-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250280
(3-methyl-1,2-oxazol-5-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250144
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,3,5-trichloro-6-hydroxyphenyl)methanone
CID 112821072
benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate
CID 166354431
(5-amino-2-methylphenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640919
benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 166354556
(6-chloroquinolin-8-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55887782
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38142418
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46493183
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
5-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16608383

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide (CID 166352066) is N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide is Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(Cc4nc(-c5ccccc5)no4)CC3)c2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is YXGDYCAJKXEWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN5O4S/c1-18-7-9-22(28)24(15-18)32-39(36,37)20-8-10-23(29)21(16-20)27(35)34-13-11-33(12-14-34)17-25-30-26(31-38-25)19-5-3-2-4-6-19/h2-10,15-16,32H,11-14,17H2,1H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 630.95 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166352066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).