4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide

C30H32FN5O5S2 — CID 71468994

IUPAC4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCn2cc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nn2)C1=O
InChIInChI=1S/C30H32FN5O5S2/c1-4-20(2)17-30(3)27(37)26(29(39)42-30)7-5-6-16-36-19-24(33-35-36)18-32-28(38)21-8-12-23(13-9-21)34-43(40,41)25-14-10-22(31)11-15-25/h4,8-15,17,19,26,34H,1,5-7,16,18H2,2-3H3,(H,32,38)/b20-17+/t26?,30-/m1/s1
InChIKeySFTNQHNZAPUJDO-RCOKJCLFSA-N
MW625.75 g/mol
LogP4.67
Rot. Bonds13

About 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide

4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide (PubChem CID 71468994) has the molecular formula C30H32FN5O5S2 and a molecular weight of 625.75 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide
PubChem CID71468994
Molecular FormulaC30H32FN5O5S2
Molecular Weight625.75 g/mol
Exact Mass625.18
IUPAC Name4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCn2cc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nn2)C1=O
InChIInChI=1S/C30H32FN5O5S2/c1-4-20(2)17-30(3)27(37)26(29(39)42-30)7-5-6-16-36-19-24(33-35-36)18-32-28(38)21-8-12-23(13-9-21)34-43(40,41)25-14-10-22(31)11-15-25/h4,8-15,17,19,26,34H,1,5-7,16,18H2,2-3H3,(H,32,38)/b20-17+/t26?,30-/m1/s1
InChIKeySFTNQHNZAPUJDO-RCOKJCLFSA-N
XLogP4.67
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.75
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide (CID 71468994) is 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide is C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCn2cc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nn2)C1=O.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide?
The InChIKey is SFTNQHNZAPUJDO-RCOKJCLFSA-N. The full InChI is InChI=1S/C30H32FN5O5S2/c1-4-20(2)17-30(3)27(37)26(29(39)42-30)7-5-6-16-36-19-24(33-35-36)18-32-28(38)21-8-12-23(13-9-21)34-43(40,41)25-14-10-22(31)11-15-25/h4,8-15,17,19,26,34H,1,5-7,16,18H2,2-3H3,(H,32,38)/b20-17+/t26?,30-/m1/s1.
What are the key properties of 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide?
4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide has a molecular weight of 625.75 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 71468994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).