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

C19H29NO5S — CID 11531081

IUPACcyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate
SMILESC[C@H](CCCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO5S/c1-16(20-19(21)24-15-17-10-4-2-5-11-17)9-8-14-26(22,23)25-18-12-6-3-7-13-18/h2,4-5,10-11,16,18H,3,6-9,12-15H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyAFJJTMJAOGAOBQ-MRXNPFEDSA-N
MW383.51 g/mol
LogP3.76
Rot. Bonds9

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

cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate (PubChem CID 11531081) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate
PubChem CID11531081
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Namecyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate
SMILESC[C@H](CCCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO5S/c1-16(20-19(21)24-15-17-10-4-2-5-11-17)9-8-14-26(22,23)25-18-12-6-3-7-13-18/h2,4-5,10-11,16,18H,3,6-9,12-15H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyAFJJTMJAOGAOBQ-MRXNPFEDSA-N
XLogP3.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.76
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,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
Zinc carbobenzoxy-beta-alanyltaurinate
CID 72941842
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)pentane-1-sulfonate?
The IUPAC name of cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate (CID 11531081) is cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate.
What is the SMILES notation for cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate?
The canonical SMILES for cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate is C[C@H](CCCS(=O)(=O)OC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate?
The InChIKey is AFJJTMJAOGAOBQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-16(20-19(21)24-15-17-10-4-2-5-11-17)9-8-14-26(22,23)25-18-12-6-3-7-13-18/h2,4-5,10-11,16,18H,3,6-9,12-15H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate?
cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate has a molecular weight of 383.51 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R)-4-(phenylmethoxycarbonylamino)pentane-1-sulfonate is sourced from PubChem (CID 11531081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).