N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide

C26H33ClFN3O5S — CID 110070319

IUPACN-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
SMILESCC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C26H33ClFN3O5S/c1-18(2)31-16-20-14-19(6-10-24(20)36-13-5-3-4-12-29-26(33)17-31)7-11-25(32)30-37(34,35)21-8-9-23(28)22(27)15-21/h6,8-10,14-15,18H,3-5,7,11-13,16-17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyCMXFGJXZXVUBSO-UHFFFAOYSA-N
MW554.08 g/mol
LogP3.81
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide

N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide (PubChem CID 110070319) has the molecular formula C26H33ClFN3O5S and a molecular weight of 554.08 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
PubChem CID110070319
Molecular FormulaC26H33ClFN3O5S
Molecular Weight554.08 g/mol
Exact Mass553.18
IUPAC NameN-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
SMILESCC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C26H33ClFN3O5S/c1-18(2)31-16-20-14-19(6-10-24(20)36-13-5-3-4-12-29-26(33)17-31)7-11-25(32)30-37(34,35)21-8-9-23(28)22(27)15-21/h6,8-10,14-15,18H,3-5,7,11-13,16-17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyCMXFGJXZXVUBSO-UHFFFAOYSA-N
XLogP3.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.08
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide (CID 110070319) is N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide is CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?
The InChIKey is CMXFGJXZXVUBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O5S/c1-18(2)31-16-20-14-19(6-10-24(20)36-13-5-3-4-12-29-26(33)17-31)7-11-25(32)30-37(34,35)21-8-9-23(28)22(27)15-21/h6,8-10,14-15,18H,3-5,7,11-13,16-17H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?
N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide has a molecular weight of 554.08 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)sulfonyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide is sourced from PubChem (CID 110070319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).