cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate

C22H35NO5S — CID 11517496

IUPACcyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate
SMILESCCCC[C@H](CCCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO5S/c1-2-3-13-20(23-22(24)27-18-19-11-6-4-7-12-19)14-10-17-29(25,26)28-21-15-8-5-9-16-21/h4,6-7,11-12,20-21H,2-3,5,8-10,13-18H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyBADXRIGECBVFHF-HXUWFJFHSA-N
MW425.59 g/mol
LogP4.93
Rot. Bonds12

About cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate

cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate (PubChem CID 11517496) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate
PubChem CID11517496
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Namecyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate
SMILESCCCC[C@H](CCCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO5S/c1-2-3-13-20(23-22(24)27-18-19-11-6-4-7-12-19)14-10-17-29(25,26)28-21-15-8-5-9-16-21/h4,6-7,11-12,20-21H,2-3,5,8-10,13-18H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyBADXRIGECBVFHF-HXUWFJFHSA-N
XLogP4.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isopentyl(propylsulfonyl)amino]propyl]carbamate
CID 462741
benzyl N-[2-(fluorosulfonyl)ethyl]carbamate
CID 44157976
benzyl N-[(1S)-1-[[(1S)-1-[[(1S)-1-(fluorosulfonylmethyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
CID 71461013
benzyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isopentyl(methylsulfonyl)amino]propyl]carbamate
CID 462740
benzyl N-[(2S)-1-fluorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 44157972
benzyl N-(2-sulfamoylethyl)carbamate
CID 11615848
benzyl N-(2-(chlorosulfonyl)ethyl)carbamate
CID 13255033
benzyl N-[(1S,2R)-1-benzyl-3-[benzylsulfonyl(isopentyl)amino]-2-hydroxy-propyl]carbamate
CID 462744
benzyl N-{1-[(4-methylphenyl)sulfonyl]heptyl}carbamate
CID 3418933
(2S)-N-(Benzyloxycarbonyl)-2-methyltaurine fluoride
CID 44157971
benzyl N-[(2S)-1-fluorosulfonyl-3-methylbutan-2-yl]carbamate
CID 44157973
benzyl N-[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]carbamate
CID 44157974

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate?
The IUPAC name of cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate (CID 11517496) is cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate.
What is the SMILES notation for cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate?
The canonical SMILES for cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate is CCCC[C@H](CCCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate?
The InChIKey is BADXRIGECBVFHF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-2-3-13-20(23-22(24)27-18-19-11-6-4-7-12-19)14-10-17-29(25,26)28-21-15-8-5-9-16-21/h4,6-7,11-12,20-21H,2-3,5,8-10,13-18H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate?
cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate has a molecular weight of 425.59 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)octane-1-sulfonate is sourced from PubChem (CID 11517496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).