4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide

C27H23FN2O2S — CID 23095207

IUPAC4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H23FN2O2S/c28-19-11-9-18(10-12-19)27(32)29-20-13-15-21(16-14-20)33-17-26(31)30-24-7-3-1-5-22(24)23-6-2-4-8-25(23)30/h1,3,5,7,9-16H,2,4,6,8,17H2,(H,29,32)
InChIKeyGJOGZXJRLMUMJR-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.34
Rot. Bonds5

About 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide

4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide (PubChem CID 23095207) has the molecular formula C27H23FN2O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
PubChem CID23095207
Molecular FormulaC27H23FN2O2S
Molecular Weight458.56 g/mol
Exact Mass458.15
IUPAC Name4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H23FN2O2S/c28-19-11-9-18(10-12-19)27(32)29-20-13-15-21(16-14-20)33-17-26(31)30-24-7-3-1-5-22(24)23-6-2-4-8-25(23)30/h1,3,5,7,9-16H,2,4,6,8,17H2,(H,29,32)
InChIKeyGJOGZXJRLMUMJR-UHFFFAOYSA-N
XLogP6.34
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 19299956
N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23099110
N-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylphenyl]-4-fluorobenzamide
CID 22783049
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193375
3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 23096667
N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22782010
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 22193235
2-fluoro-N-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 19299949
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193438
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22193424
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22193459
2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 4143209

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide (CID 23095207) is 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide?
The InChIKey is GJOGZXJRLMUMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2S/c28-19-11-9-18(10-12-19)27(32)29-20-13-15-21(16-14-20)33-17-26(31)30-24-7-3-1-5-22(24)23-6-2-4-8-25(23)30/h1,3,5,7,9-16H,2,4,6,8,17H2,(H,29,32).
What are the key properties of 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide?
4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide has a molecular weight of 458.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23095207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).