N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide

C22H18BrN3O3S — CID 166175665

IUPACN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H18BrN3O3S/c1-15-7-13-19(14-8-15)30(27,28)26-20(16-9-11-18(23)12-10-16)22-25-24-21(29-22)17-5-3-2-4-6-17/h2-14,20,26H,1H3
InChIKeyLABHKIXDKQSVSC-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.88
Rot. Bonds6

About N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide

N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 166175665) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID166175665
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC NameN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H18BrN3O3S/c1-15-7-13-19(14-8-15)30(27,28)26-20(16-9-11-18(23)12-10-16)22-25-24-21(29-22)17-5-3-2-4-6-17/h2-14,20,26H,1H3
InChIKeyLABHKIXDKQSVSC-UHFFFAOYSA-N
XLogP4.88
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 28887757
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 92711179
N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 92711180
3,4-dimethyl-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 20960148
4-methoxy-N-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 92710992
2,4,6-trimethyl-N-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 92710987
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 92700767
N-[(R)-(2-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 92711167
4-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 110322095
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
CID 46249432

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide (CID 166175665) is N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is LABHKIXDKQSVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-15-7-13-19(14-8-15)30(27,28)26-20(16-9-11-18(23)12-10-16)22-25-24-21(29-22)17-5-3-2-4-6-17/h2-14,20,26H,1H3.
What are the key properties of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide?
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 484.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166175665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).