9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate

C25H22N2O6S — CID 169470486

IUPAC9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
SMILESCS(=O)(=O)c1ccc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O6S/c1-34(31,32)18-13-12-17(24(15-18)27(29)30)7-6-14-26-25(28)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,15,23H,14,16H2,1H3,(H,26,28)
InChIKeyCIXQBJLSLVZUNQ-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.55
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169470486) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169470486
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
SMILESCS(=O)(=O)c1ccc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O6S/c1-34(31,32)18-13-12-17(24(15-18)27(29)30)7-6-14-26-25(28)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,15,23H,14,16H2,1H3,(H,26,28)
InChIKeyCIXQBJLSLVZUNQ-UHFFFAOYSA-N
XLogP4.55
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470492
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate
CID 169470197
9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate
CID 169469927
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enyl]carbamate
CID 169470233
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969
9H-fluoren-9-ylmethyl N-[3-(3-hydroxy-4-nitrophenyl)prop-2-enyl]carbamate
CID 169470028
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid
CID 169470442
9H-fluoren-9-ylmethyl N-[3-(4-hydroxy-2-methylphenyl)prop-2-enyl]carbamate
CID 169469151
9H-fluoren-9-ylmethyl N-[3-(2,4,5-trimethylphenyl)prop-2-enyl]carbamate
CID 169469367
9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469901

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate (CID 169470486) is 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate is CS(=O)(=O)c1ccc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is CIXQBJLSLVZUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-34(31,32)18-13-12-17(24(15-18)27(29)30)7-6-14-26-25(28)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,15,23H,14,16H2,1H3,(H,26,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 478.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169470486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).