4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C25H30N6O5S2 — CID 98420247

IUPAC4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCC[C@@H](C)n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30N6O5S2/c1-3-17(2)31-24(19-5-4-6-21(15-19)38(34,35)30-11-13-36-14-12-30)28-29-25(31)37-16-22(32)27-20-9-7-18(8-10-20)23(26)33/h4-10,15,17H,3,11-14,16H2,1-2H3,(H2,26,33)(H,27,32)/t17-/m1/s1
InChIKeyWBAVWGZUGDEGOO-QGZVFWFLSA-N
MW558.69 g/mol
LogP2.77
Rot. Bonds10

About 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 98420247) has the molecular formula C25H30N6O5S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID98420247
Molecular FormulaC25H30N6O5S2
Molecular Weight558.69 g/mol
Exact Mass558.17
IUPAC Name4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCC[C@@H](C)n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30N6O5S2/c1-3-17(2)31-24(19-5-4-6-21(15-19)38(34,35)30-11-13-36-14-12-30)28-29-25(31)37-16-22(32)27-20-9-7-18(8-10-20)23(26)33/h4-10,15,17H,3,11-14,16H2,1-2H3,(H2,26,33)(H,27,32)/t17-/m1/s1
InChIKeyWBAVWGZUGDEGOO-QGZVFWFLSA-N
XLogP2.77
TPSA149.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2403740
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 4166084
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 4657970
(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 98420261
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2561639
methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 98420254
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2112964
N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98413485
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4843181

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 98420247) is 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is WBAVWGZUGDEGOO-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N6O5S2/c1-3-17(2)31-24(19-5-4-6-21(15-19)38(34,35)30-11-13-36-14-12-30)28-29-25(31)37-16-22(32)27-20-9-7-18(8-10-20)23(26)33/h4-10,15,17H,3,11-14,16H2,1-2H3,(H2,26,33)(H,27,32)/t17-/m1/s1.
What are the key properties of 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 558.69 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 98420247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).