N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide

C23H23BrCl3N5O2S — CID 126169115

IUPACN-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
InChIInChI=1S/C23H23BrCl3N5O2S/c1-4-32-21(20(12(2)3)29-22(34)15-7-5-13(25)9-18(15)27)30-31-23(32)35-11-19(33)28-14-6-8-17(26)16(24)10-14/h5-10,12,20H,4,11H2,1-3H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyILTSICXMZMJFET-FQEVSTJZSA-N
MW619.80 g/mol
LogP6.88
Rot. Bonds9

About N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide

N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide (PubChem CID 126169115) has the molecular formula C23H23BrCl3N5O2S and a molecular weight of 619.80 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
PubChem CID126169115
Molecular FormulaC23H23BrCl3N5O2S
Molecular Weight619.80 g/mol
Exact Mass616.98
IUPAC NameN-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
InChIInChI=1S/C23H23BrCl3N5O2S/c1-4-32-21(20(12(2)3)29-22(34)15-7-5-13(25)9-18(15)27)30-31-23(32)35-11-19(33)28-14-6-8-17(26)16(24)10-14/h5-10,12,20H,4,11H2,1-3H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyILTSICXMZMJFET-FQEVSTJZSA-N
XLogP6.88
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide with MolForge

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Related Compounds

2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126353375
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362729
N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
CID 126362148
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126177417
2,4-dichloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126369734
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126166077
2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126366402
2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126355749
2,4-dichloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371610
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126361796
2,4-dichloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371611
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126181891

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide (CID 126169115) is N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide is CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C.
What is the InChIKey of N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?
The InChIKey is ILTSICXMZMJFET-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23BrCl3N5O2S/c1-4-32-21(20(12(2)3)29-22(34)15-7-5-13(25)9-18(15)27)30-31-23(32)35-11-19(33)28-14-6-8-17(26)16(24)10-14/h5-10,12,20H,4,11H2,1-3H3,(H,28,33)(H,29,34)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?
N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide has a molecular weight of 619.80 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 126169115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).