methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H21Cl2N5O4S — CID 4539548

IUPACmethyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3)n2C)c1
InChIInChI=1S/C22H21Cl2N5O4S/c1-12(25-20(31)13-4-7-15(23)8-5-13)19-27-28-22(29(19)2)34-11-18(30)26-17-10-14(21(32)33-3)6-9-16(17)24/h4-10,12H,11H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyCGCIUGFTJILIMA-UHFFFAOYSA-N
MW522.41 g/mol
LogP4.13
Rot. Bonds8

About methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4539548) has the molecular formula C22H21Cl2N5O4S and a molecular weight of 522.41 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4539548
Molecular FormulaC22H21Cl2N5O4S
Molecular Weight522.41 g/mol
Exact Mass521.07
IUPAC Namemethyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3)n2C)c1
InChIInChI=1S/C22H21Cl2N5O4S/c1-12(25-20(31)13-4-7-15(23)8-5-13)19-27-28-22(29(19)2)34-11-18(30)26-17-10-14(21(32)33-3)6-9-16(17)24/h4-10,12H,11H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyCGCIUGFTJILIMA-UHFFFAOYSA-N
XLogP4.13
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357982
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155116
4-chloro-N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361954
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126346993
4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354998
N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
CID 42563770
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2220003
3,4-dichloro-N-[(1S)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361962
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126348910
N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126355762
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126353478
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126354644

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4539548) is methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C(C)NC(=O)c3ccc(Cl)cc3)n2C)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is CGCIUGFTJILIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O4S/c1-12(25-20(31)13-4-7-15(23)8-5-13)19-27-28-22(29(19)2)34-11-18(30)26-17-10-14(21(32)33-3)6-9-16(17)24/h4-10,12H,11H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 522.41 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4539548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).