butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate

C24H21FN2O4S — CID 139262427

IUPACbutyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccc2c3cccc(F)c3n(S(=O)(=O)c3ccccn3)c12
InChIInChI=1S/C24H21FN2O4S/c1-2-3-16-31-22(28)14-13-17-8-6-9-18-19-10-7-11-20(25)24(19)27(23(17)18)32(29,30)21-12-4-5-15-26-21/h4-15H,2-3,16H2,1H3/b14-13+
InChIKeyQCDBINRFEOZYHW-BUHFOSPRSA-N
MW452.51 g/mol
LogP4.92
Rot. Bonds7

About butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate

butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate (PubChem CID 139262427) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate
PubChem CID139262427
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Namebutyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccc2c3cccc(F)c3n(S(=O)(=O)c3ccccn3)c12
InChIInChI=1S/C24H21FN2O4S/c1-2-3-16-31-22(28)14-13-17-8-6-9-18-19-10-7-11-20(25)24(19)27(23(17)18)32(29,30)21-12-4-5-15-26-21/h4-15H,2-3,16H2,1H3/b14-13+
InChIKeyQCDBINRFEOZYHW-BUHFOSPRSA-N
XLogP4.92
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 3100934
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CID 53464768
methyl (Z)-2-acetamido-3-[1-(benzenesulfonyl)-4-fluoroindol-3-yl]prop-2-enoate
CID 134906757
1-Fluoro-9-pyridin-2-ylsulfonylcarbazole
CID 139262428
butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate
CID 139262474
Ethyl (e)-3-(3-(1-(4-fluorophenyl)-2-((4-methylphenyl)sulfonamido)vinyl)-1-methyl-1h-indol-2-yl)acrylate
CID 166175358
Ethyl (e)-3-(3-(1-(3-fluorophenyl)-2-((4-methylphenyl)sulfonamido)vinyl)-1-methyl-1h-indol-2-yl)acrylate
CID 166175360
3-{1-[(4-Methylphenyl)sulfonyl]-1h-indol-3-yl}acrylic acid
CID 5709603
tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 101414554
Methyl 5-[2-[[(4-fluorophenyl)sulphonyl]amino]ethyl]-3-(3-pyridylmethyl)-1H-indole-1-propanoate
CID 9891973
(E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 10808394
tert-Butyl 4-([5-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)methyl]-1-piperidinecarboxylate
CID 12085350

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate (CID 139262427) is butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate is CCCCOC(=O)/C=C/c1cccc2c3cccc(F)c3n(S(=O)(=O)c3ccccn3)c12.
What is the InChIKey of butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate?
The InChIKey is QCDBINRFEOZYHW-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-2-3-16-31-22(28)14-13-17-8-6-9-18-19-10-7-11-20(25)24(19)27(23(17)18)32(29,30)21-12-4-5-15-26-21/h4-15H,2-3,16H2,1H3/b14-13+.
What are the key properties of butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate?
butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate has a molecular weight of 452.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate is sourced from PubChem (CID 139262427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).