cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate

C23H37NO5S — CID 11553966

IUPACcyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate
SMILESCCCCCC[C@H](CCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO5S/c1-2-3-4-9-14-21(24-23(25)28-19-20-12-7-5-8-13-20)17-18-30(26,27)29-22-15-10-6-11-16-22/h5,7-8,12-13,21-22H,2-4,6,9-11,14-19H2,1H3,(H,24,25)/t21-/m1/s1
InChIKeyIQWYSJSUOXMJRL-OAQYLSRUSA-N
MW439.62 g/mol
LogP5.32
Rot. Bonds13

About cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate

cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate (PubChem CID 11553966) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate
PubChem CID11553966
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Namecyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate
SMILESCCCCCC[C@H](CCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO5S/c1-2-3-4-9-14-21(24-23(25)28-19-20-12-7-5-8-13-20)17-18-30(26,27)29-22-15-10-6-11-16-22/h5,7-8,12-13,21-22H,2-4,6,9-11,14-19H2,1H3,(H,24,25)/t21-/m1/s1
InChIKeyIQWYSJSUOXMJRL-OAQYLSRUSA-N
XLogP5.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)butane-1-sulfonate
CID 11603120
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl N-(1-piperidin-1-ylheptan-4-yl)carbamate
CID 70111942
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
benzyl 2-decyldodecanoate
CID 129279401
ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
CID 102486430
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate?
The IUPAC name of cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate (CID 11553966) is cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate.
What is the SMILES notation for cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate?
The canonical SMILES for cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate is CCCCCC[C@H](CCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate?
The InChIKey is IQWYSJSUOXMJRL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-2-3-4-9-14-21(24-23(25)28-19-20-12-7-5-8-13-20)17-18-30(26,27)29-22-15-10-6-11-16-22/h5,7-8,12-13,21-22H,2-4,6,9-11,14-19H2,1H3,(H,24,25)/t21-/m1/s1.
What are the key properties of cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate?
cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate has a molecular weight of 439.62 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate is sourced from PubChem (CID 11553966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).