2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

C29H35ClFN3O5S — CID 142561587

IUPAC2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCCC(C)c1cc(-c2ccc(Cl)c(F)c2)cc(C(C)CC)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(OC)CO2
InChIInChI=1S/C29H35ClFN3O5S/c1-6-17(3)22-10-20(19-8-9-25(30)26(31)12-19)11-23(18(4)7-2)24(22)13-27(35)33-40(36,37)28-14-29-34(32-28)15-21(38-5)16-39-29/h8-12,14,17-18,21H,6-7,13,15-16H2,1-5H3,(H,33,35)
InChIKeyAEUYXHAEHYXIFA-UHFFFAOYSA-N
MW592.13 g/mol
LogP5.82
Rot. Bonds10

About 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 142561587) has the molecular formula C29H35ClFN3O5S and a molecular weight of 592.13 g/mol. Its IUPAC name is 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.

Molecular Properties

Compound Name2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
PubChem CID142561587
Molecular FormulaC29H35ClFN3O5S
Molecular Weight592.13 g/mol
Exact Mass591.20
IUPAC Name2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCCC(C)c1cc(-c2ccc(Cl)c(F)c2)cc(C(C)CC)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(OC)CO2
InChIInChI=1S/C29H35ClFN3O5S/c1-6-17(3)22-10-20(19-8-9-25(30)26(31)12-19)11-23(18(4)7-2)24(22)13-27(35)33-40(36,37)28-14-29-34(32-28)15-21(38-5)16-39-29/h8-12,14,17-18,21H,6-7,13,15-16H2,1-5H3,(H,33,35)
InChIKeyAEUYXHAEHYXIFA-UHFFFAOYSA-N
XLogP5.82
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.13
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The IUPAC name of 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 142561587) is 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.
What is the SMILES notation for 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The canonical SMILES for 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is CCC(C)c1cc(-c2ccc(Cl)c(F)c2)cc(C(C)CC)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(OC)CO2.
What is the InChIKey of 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The InChIKey is AEUYXHAEHYXIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O5S/c1-6-17(3)22-10-20(19-8-9-25(30)26(31)12-19)11-23(18(4)7-2)24(22)13-27(35)33-40(36,37)28-14-29-34(32-28)15-21(38-5)16-39-29/h8-12,14,17-18,21H,6-7,13,15-16H2,1-5H3,(H,33,35).
What are the key properties of 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 592.13 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(butan-2-yl)-4-(4-chloro-3-fluorophenyl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 142561587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).