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

C28H27NO4S — CID 170461580

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate
SMILESCC(C)S(=O)(=O)c1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C28H27NO4S/c1-20(2)34(31,32)22-12-9-11-21(18-22)10-7-8-17-29-28(30)33-19-27-25-15-5-3-13-23(25)24-14-4-6-16-26(24)27/h3-6,9,11-16,18,20,27H,8,17,19H2,1-2H3,(H,29,30)
InChIKeySNUMUAXEFDRSFI-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.15
Rot. Bonds6

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

9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate (PubChem CID 170461580) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate
PubChem CID170461580
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate
SMILESCC(C)S(=O)(=O)c1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C28H27NO4S/c1-20(2)34(31,32)22-12-9-11-21(18-22)10-7-8-17-29-28(30)33-19-27-25-15-5-3-13-23(25)24-14-4-6-16-26(24)27/h3-6,9,11-16,18,20,27H,8,17,19H2,1-2H3,(H,29,30)
InChIKeySNUMUAXEFDRSFI-UHFFFAOYSA-N
XLogP5.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.15
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-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170460570
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170461156
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
CID 170461542
9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate
CID 170460865
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170461531
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate (CID 170461580) is 9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate is CC(C)S(=O)(=O)c1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate?
The InChIKey is SNUMUAXEFDRSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-20(2)34(31,32)22-12-9-11-21(18-22)10-7-8-17-29-28(30)33-19-27-25-15-5-3-13-23(25)24-14-4-6-16-26(24)27/h3-6,9,11-16,18,20,27H,8,17,19H2,1-2H3,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate has a molecular weight of 473.59 g/mol, XLogP of 5.15, 6 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-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).