4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine

C27H29F2N3O3S — CID 163864706

IUPAC4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine
SMILESCC(c1cc(F)c(F)c(C2=CCC=CC=C2)c1)N1CCN(C(=O)c2ccc(NS(=O)O)cc2)C(C)C1
InChIInChI=1S/C27H29F2N3O3S/c1-18-17-31(13-14-32(18)27(33)21-9-11-23(12-10-21)30-36(34)35)19(2)22-15-24(26(29)25(28)16-22)20-7-5-3-4-6-8-20/h3-5,7-12,15-16,18-19,30H,6,13-14,17H2,1-2H3,(H,34,35)
InChIKeyKGQLYZMJQNRNAK-UHFFFAOYSA-N
MW513.61 g/mol
LogP5.32
Rot. Bonds6

About 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine

4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine (PubChem CID 163864706) has the molecular formula C27H29F2N3O3S and a molecular weight of 513.61 g/mol. Its IUPAC name is 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine.

Molecular Properties

Compound Name4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine
PubChem CID163864706
Molecular FormulaC27H29F2N3O3S
Molecular Weight513.61 g/mol
Exact Mass513.19
IUPAC Name4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine
SMILESCC(c1cc(F)c(F)c(C2=CCC=CC=C2)c1)N1CCN(C(=O)c2ccc(NS(=O)O)cc2)C(C)C1
InChIInChI=1S/C27H29F2N3O3S/c1-18-17-31(13-14-32(18)27(33)21-9-11-23(12-10-21)30-36(34)35)19(2)22-15-24(26(29)25(28)16-22)20-7-5-3-4-6-8-20/h3-5,7-12,15-16,18-19,30H,6,13-14,17H2,1-2H3,(H,34,35)
InChIKeyKGQLYZMJQNRNAK-UHFFFAOYSA-N
XLogP5.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine?
The IUPAC name of 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine (CID 163864706) is 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine.
What is the SMILES notation for 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine?
The canonical SMILES for 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine is CC(c1cc(F)c(F)c(C2=CCC=CC=C2)c1)N1CCN(C(=O)c2ccc(NS(=O)O)cc2)C(C)C1.
What is the InChIKey of 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine?
The InChIKey is KGQLYZMJQNRNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3S/c1-18-17-31(13-14-32(18)27(33)21-9-11-23(12-10-21)30-36(34)35)19(2)22-15-24(26(29)25(28)16-22)20-7-5-3-4-6-8-20/h3-5,7-12,15-16,18-19,30H,6,13-14,17H2,1-2H3,(H,34,35).
What are the key properties of 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine?
4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine has a molecular weight of 513.61 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine is sourced from PubChem (CID 163864706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).