tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate

C22H35NO4S — CID 102400751

IUPACtert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
SMILESC=CCCCCCCCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H35NO4S/c1-5-6-7-8-9-10-11-15-18-20(23-21(24)27-22(2,3)4)28(25,26)19-16-13-12-14-17-19/h5,12-14,16-17,20H,1,6-11,15,18H2,2-4H3,(H,23,24)
InChIKeyULZXDIFBQWUJGV-UHFFFAOYSA-N
MW409.59 g/mol
LogP5.62
Rot. Bonds12

About tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate

tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate (PubChem CID 102400751) has the molecular formula C22H35NO4S and a molecular weight of 409.59 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
PubChem CID102400751
Molecular FormulaC22H35NO4S
Molecular Weight409.59 g/mol
Exact Mass409.23
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
SMILESC=CCCCCCCCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H35NO4S/c1-5-6-7-8-9-10-11-15-18-20(23-21(24)27-22(2,3)4)28(25,26)19-16-13-12-14-17-19/h5,12-14,16-17,20H,1,6-11,15,18H2,2-4H3,(H,23,24)
InChIKeyULZXDIFBQWUJGV-UHFFFAOYSA-N
XLogP5.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl cyclohexyl(phenylsulfonyl)methylcarbamate
CID 11792387
tert-butyl N-((benzenesulfonyl)methyl)carbamate
CID 90227332
(Benzenesulfonylphenylmethyl)carbamic acid tert-butyl ester
CID 9997832
tert-butyl N-(2-(imino(oxo)phenyl-lambda6-sulfanyl)ethyl)carbamate
CID 138987821
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 102082026
tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate
CID 134959363
Tert-butyl (5,5-difluoro-5-(phenylsulfonyl)pentyl)carbamate
CID 163297722
tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate
CID 10664945
tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate
CID 10758609
(S,E)-N-Boc-1-phenyl-4-(phenylsulfonyl)but-3-en-2-amine
CID 10862018
tert-butyl N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 11326090
Tert-butyl (1-tosylpropyl)carbamate
CID 11461150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate (CID 102400751) is tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate is C=CCCCCCCCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate?
The InChIKey is ULZXDIFBQWUJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4S/c1-5-6-7-8-9-10-11-15-18-20(23-21(24)27-22(2,3)4)28(25,26)19-16-13-12-14-17-19/h5,12-14,16-17,20H,1,6-11,15,18H2,2-4H3,(H,23,24).
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate?
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate has a molecular weight of 409.59 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate is sourced from PubChem (CID 102400751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).