N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide

C26H25BrN2O4S — CID 139037997

IUPACN-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)[C@@]2(C(C)C)N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C26H25BrN2O4S/c1-17(2)26(25(30)33-24(28-26)20-7-5-4-6-8-20)23(19-11-13-21(27)14-12-19)29-34(31,32)22-15-9-18(3)10-16-22/h4-17,23,29H,1-3H3/t23-,26+/m0/s1
InChIKeyGUJHIWPSSVAIQG-JYFHCDHNSA-N
MW541.47 g/mol
LogP5.18
Rot. Bonds7

About N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide

N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 139037997) has the molecular formula C26H25BrN2O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID139037997
Molecular FormulaC26H25BrN2O4S
Molecular Weight541.47 g/mol
Exact Mass540.07
IUPAC NameN-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)[C@@]2(C(C)C)N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C26H25BrN2O4S/c1-17(2)26(25(30)33-24(28-26)20-7-5-4-6-8-20)23(19-11-13-21(27)14-12-19)29-34(31,32)22-15-9-18(3)10-16-22/h4-17,23,29H,1-3H3/t23-,26+/m0/s1
InChIKeyGUJHIWPSSVAIQG-JYFHCDHNSA-N
XLogP5.18
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[naphthalen-2-yl-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]benzenesulfonamide
CID 102173782
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 166175665
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
N-[(R)-(4-cyanophenyl)-[(4S)-2-ethylsulfanyl-5-oxo-4-propan-2-yl-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 52921368
4-methyl-N-[(R)-(3-methyl-2-oxo-1H-indol-3-yl)-(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 139247464
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
N-[(R)-[(2S)-3-[dimethyl(phenyl)silyl]-2-ethyl-5-oxofuran-2-yl]-phenylmethyl]-4-methylbenzenesulfonamide
CID 102419020
N-[(S)-(3-bromophenyl)-phenylmethyl]-4-methylbenzenesulfonamide
CID 102281478
N-(1-aminoethyl)-4-phenylbenzenesulfonamide;hydrochloride
CID 175511527
N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 154718567
2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)propan-1-amine
CID 64647047

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide (CID 139037997) is N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(Br)cc2)[C@@]2(C(C)C)N=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is GUJHIWPSSVAIQG-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H25BrN2O4S/c1-17(2)26(25(30)33-24(28-26)20-7-5-4-6-8-20)23(19-11-13-21(27)14-12-19)29-34(31,32)22-15-9-18(3)10-16-22/h4-17,23,29H,1-3H3/t23-,26+/m0/s1.
What are the key properties of N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide?
N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 541.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-bromophenyl)-[(4R)-5-oxo-2-phenyl-4-propan-2-yl-1,3-oxazol-4-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139037997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).