ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide

C25H34FNO4S — CID 142605798

IUPACethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide
SMILESCC.CC.COc1ccc2c3c1O[C@@H]1C(F)CCC(C31)[C@@H](NS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H22FNO4S.2C2H6/c1-26-17-10-7-12-11-16(23-28(24,25)13-5-3-2-4-6-13)14-8-9-15(22)20-19(14)18(12)21(17)27-20;2*1-2/h2-7,10,14-16,19-20,23H,8-9,11H2,1H3;2*1-2H3/t14?,15?,16-,19?,20+;;/m0../s1
InChIKeyQCMUQUCHDHSXOC-HWECNSEGSA-N
MW463.62 g/mol
LogP5.24
Rot. Bonds4

About ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide

ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide (PubChem CID 142605798) has the molecular formula C25H34FNO4S and a molecular weight of 463.62 g/mol. Its IUPAC name is ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide
PubChem CID142605798
Molecular FormulaC25H34FNO4S
Molecular Weight463.62 g/mol
Exact Mass463.22
IUPAC Nameethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide
SMILESCC.CC.COc1ccc2c3c1O[C@@H]1C(F)CCC(C31)[C@@H](NS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H22FNO4S.2C2H6/c1-26-17-10-7-12-11-16(23-28(24,25)13-5-3-2-4-6-13)14-8-9-15(22)20-19(14)18(12)21(17)27-20;2*1-2/h2-7,10,14-16,19-20,23H,8-9,11H2,1H3;2*1-2H3/t14?,15?,16-,19?,20+;;/m0../s1
InChIKeyQCMUQUCHDHSXOC-HWECNSEGSA-N
XLogP5.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,2R,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
CID 10662273
(1S,6S)-N-(cyclopropylmethyl)-2,2-difluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine
CID 142605813
(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylic acid
CID 10568713
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)benzenesulfonamide
CID 53209975
ethane;phenyl N-(2,11-dimethoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-yl)carbamate
CID 144846181
N-(2,3-dimethylcyclopentyl)benzenesulfonamide
CID 64923273
N-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)methyl]benzenesulfonamide
CID 110636042
N-[(1S,2R)-1-(4-methylpiperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 8025258
4-chloro-N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784722
(12S)-2,11-dimethoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),10-tetraene
CID 134526022
11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-ol
CID 170196060
N-(2-hydroxyoxolan-3-yl)benzenesulfonamide
CID 141363362

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide?
The IUPAC name of ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide (CID 142605798) is ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide.
What is the SMILES notation for ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide?
The canonical SMILES for ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide is CC.CC.COc1ccc2c3c1O[C@@H]1C(F)CCC(C31)[C@@H](NS(=O)(=O)c1ccccc1)C2.
What is the InChIKey of ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide?
The InChIKey is QCMUQUCHDHSXOC-HWECNSEGSA-N. The full InChI is InChI=1S/C21H22FNO4S.2C2H6/c1-26-17-10-7-12-11-16(23-28(24,25)13-5-3-2-4-6-13)14-8-9-15(22)20-19(14)18(12)21(17)27-20;2*1-2/h2-7,10,14-16,19-20,23H,8-9,11H2,1H3;2*1-2H3/t14?,15?,16-,19?,20+;;/m0../s1.
What are the key properties of ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide?
ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide has a molecular weight of 463.62 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide is sourced from PubChem (CID 142605798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).