2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide

C23H27ClN6O4S2 — CID 46306058

IUPAC2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C23H27ClN6O4S2/c1-2-20(30-22(25)27-28-23(30)35-15-16-5-3-4-6-19(16)24)21(31)26-17-7-9-18(10-8-17)36(32,33)29-11-13-34-14-12-29/h3-10,20H,2,11-15H2,1H3,(H2,25,27)(H,26,31)
InChIKeyLUGHCWDPCVKGGQ-UHFFFAOYSA-N
MW551.09 g/mol
LogP3.42
Rot. Bonds9

About 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide (PubChem CID 46306058) has the molecular formula C23H27ClN6O4S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
PubChem CID46306058
Molecular FormulaC23H27ClN6O4S2
Molecular Weight551.09 g/mol
Exact Mass550.12
IUPAC Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C23H27ClN6O4S2/c1-2-20(30-22(25)27-28-23(30)35-15-16-5-3-4-6-19(16)24)21(31)26-17-7-9-18(10-8-17)36(32,33)29-11-13-34-14-12-29/h3-10,20H,2,11-15H2,1H3,(H2,25,27)(H,26,31)
InChIKeyLUGHCWDPCVKGGQ-UHFFFAOYSA-N
XLogP3.42
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.09
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
methyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306384
ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306548
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 46305843
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46305996
diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306116
(2R)-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 697456
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
2-(4-chlorophenyl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 43908024
(2R)-N-(4-morpholin-4-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1320672
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
2-(2-methylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 43876383

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide?
The IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide (CID 46306058) is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide?
The canonical SMILES for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide is CCC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1c(N)nnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide?
The InChIKey is LUGHCWDPCVKGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4S2/c1-2-20(30-22(25)27-28-23(30)35-15-16-5-3-4-6-19(16)24)21(31)26-17-7-9-18(10-8-17)36(32,33)29-11-13-34-14-12-29/h3-10,20H,2,11-15H2,1H3,(H2,25,27)(H,26,31).
What are the key properties of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide?
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide has a molecular weight of 551.09 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 46306058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).