9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate

C26H23NO4S — CID 170461003

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
SMILESCS(=O)(=O)c1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO4S/c1-32(29,30)25-16-7-2-10-19(25)11-8-9-17-27-26(28)31-18-24-22-14-5-3-12-20(22)21-13-4-6-15-23(21)24/h2-7,10,12-16,24H,9,17-18H2,1H3,(H,27,28)
InChIKeyQUTXKLLLBZEACO-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.37
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate (PubChem CID 170461003) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
PubChem CID170461003
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
SMILESCS(=O)(=O)c1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO4S/c1-32(29,30)25-16-7-2-10-19(25)11-8-9-17-27-26(28)31-18-24-22-14-5-3-12-20(22)21-13-4-6-15-23(21)24/h2-7,10,12-16,24H,9,17-18H2,1H3,(H,27,28)
InChIKeyQUTXKLLLBZEACO-UHFFFAOYSA-N
XLogP4.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170461292
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170461156
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170460239
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170461648
9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170461343

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate (CID 170461003) is 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate is CS(=O)(=O)c1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate?
The InChIKey is QUTXKLLLBZEACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-32(29,30)25-16-7-2-10-19(25)11-8-9-17-27-26(28)31-18-24-22-14-5-3-12-20(22)21-13-4-6-15-23(21)24/h2-7,10,12-16,24H,9,17-18H2,1H3,(H,27,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate has a molecular weight of 445.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).