9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate

C30H29NO4S — CID 102400119

IUPAC9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCC2=CCCC=C2)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H29NO4S/c1-22-15-17-24(18-16-22)36(33,34)31(20-19-23-9-3-2-4-10-23)30(32)35-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h3,5-18,29H,2,4,19-21H2,1H3
InChIKeyIUTDACRVQWGHFK-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.60
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate

9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 102400119) has the molecular formula C30H29NO4S and a molecular weight of 499.63 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID102400119
Molecular FormulaC30H29NO4S
Molecular Weight499.63 g/mol
Exact Mass499.18
IUPAC Name9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCC2=CCCC=C2)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H29NO4S/c1-22-15-17-24(18-16-22)36(33,34)31(20-19-23-9-3-2-4-10-23)30(32)35-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h3,5-18,29H,2,4,19-21H2,1H3
InChIKeyIUTDACRVQWGHFK-UHFFFAOYSA-N
XLogP6.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate with MolForge

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Related Compounds

[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 143603287
9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 155632693
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156821846
2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175302449
9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate
CID 143020527
diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 143603286
2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 23385770
9H-fluoren-9-ylmethyl N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 107483352
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate (CID 102400119) is 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(CCC2=CCCC=C2)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is IUTDACRVQWGHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4S/c1-22-15-17-24(18-16-22)36(33,34)31(20-19-23-9-3-2-4-10-23)30(32)35-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29/h3,5-18,29H,2,4,19-21H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate?
9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 499.63 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 102400119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).