tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate

C26H36FNO6S2 — CID 25030466

IUPACtert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
SMILESCCCCCCCC(NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H36FNO6S2/c1-5-6-7-8-15-20-23(28-24(29)34-25(2,3)4)26(27,35(30,31)21-16-11-9-12-17-21)36(32,33)22-18-13-10-14-19-22/h9-14,16-19,23H,5-8,15,20H2,1-4H3,(H,28,29)
InChIKeyQIGZRCGGKBTEKF-UHFFFAOYSA-N
MW541.71 g/mol
LogP5.81
Rot. Bonds12

About tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate

tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate (PubChem CID 25030466) has the molecular formula C26H36FNO6S2 and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
PubChem CID25030466
Molecular FormulaC26H36FNO6S2
Molecular Weight541.71 g/mol
Exact Mass541.20
IUPAC Nametert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
SMILESCCCCCCCC(NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H36FNO6S2/c1-5-6-7-8-15-20-23(28-24(29)34-25(2,3)4)26(27,35(30,31)21-16-11-9-12-17-21)36(32,33)22-18-13-10-14-19-22/h9-14,16-19,23H,5-8,15,20H2,1-4H3,(H,28,29)
InChIKeyQIGZRCGGKBTEKF-UHFFFAOYSA-N
XLogP5.81
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135064321
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029
tert-butyl N-[(2R)-1-(benzenesulfonyl)pentan-2-yl]carbamate
CID 10592327
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 134945268
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate
CID 102082022
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
tert-butyl N-(3-butyl-3-hydroxy-1-phenylheptan-2-yl)carbamate
CID 174995106
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 175456557
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate (CID 25030466) is tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate is CCCCCCCC(NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate?
The InChIKey is QIGZRCGGKBTEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO6S2/c1-5-6-7-8-15-20-23(28-24(29)34-25(2,3)4)26(27,35(30,31)21-16-11-9-12-17-21)36(32,33)22-18-13-10-14-19-22/h9-14,16-19,23H,5-8,15,20H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate?
tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate has a molecular weight of 541.71 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate is sourced from PubChem (CID 25030466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).