N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

C23H24BrClFN5O2S — CID 126371425

IUPACN-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C
InChIInChI=1S/C23H24BrClFN5O2S/c1-13(2)10-19(28-22(33)15-6-4-5-7-16(15)25)21-29-30-23(31(21)3)34-12-20(32)27-18-9-8-14(24)11-17(18)26/h4-9,11,13,19H,10,12H2,1-3H3,(H,27,32)(H,28,33)/t19-/m1/s1
InChIKeyVTSOCQCBKIUKQJ-LJQANCHMSA-N
MW568.90 g/mol
LogP5.62
Rot. Bonds9

About N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (PubChem CID 126371425) has the molecular formula C23H24BrClFN5O2S and a molecular weight of 568.90 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
PubChem CID126371425
Molecular FormulaC23H24BrClFN5O2S
Molecular Weight568.90 g/mol
Exact Mass567.05
IUPAC NameN-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C
InChIInChI=1S/C23H24BrClFN5O2S/c1-13(2)10-19(28-22(33)15-6-4-5-7-16(15)25)21-29-30-23(31(21)3)34-12-20(32)27-18-9-8-14(24)11-17(18)26/h4-9,11,13,19H,10,12H2,1-3H3,(H,27,32)(H,28,33)/t19-/m1/s1
InChIKeyVTSOCQCBKIUKQJ-LJQANCHMSA-N
XLogP5.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.90
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126365513
2-chloro-N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 3403510
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126366568
2-chloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126359974
N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
CID 1298696
2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126355398
2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126355403
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 126352242
2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359697
N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
CID 21379140
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 41339006
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126370706

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (CID 126371425) is N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?
The InChIKey is VTSOCQCBKIUKQJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24BrClFN5O2S/c1-13(2)10-19(28-22(33)15-6-4-5-7-16(15)25)21-29-30-23(31(21)3)34-12-20(32)27-18-9-8-14(24)11-17(18)26/h4-9,11,13,19H,10,12H2,1-3H3,(H,27,32)(H,28,33)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide has a molecular weight of 568.90 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is sourced from PubChem (CID 126371425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).