sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate

C17H24NNaO6S — CID 58369233

IUPACsodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate
SMILESO=C(OCc1ccccc1)N(CC1CCCCC1)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H25NO6S.Na/c19-16(25(21,22)23)12-18(11-14-7-3-1-4-8-14)17(20)24-13-15-9-5-2-6-10-15;/h2,5-6,9-10,14,16,19H,1,3-4,7-8,11-13H2,(H,21,22,23);/q;+1/p-1
InChIKeyOJVGIZRFDVXGKD-UHFFFAOYSA-M
MW393.44 g/mol
LogP-0.93
Rot. Bonds7

About sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate

sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate (PubChem CID 58369233) has the molecular formula C17H24NNaO6S and a molecular weight of 393.44 g/mol. Its IUPAC name is sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate
PubChem CID58369233
Molecular FormulaC17H24NNaO6S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Namesodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate
SMILESO=C(OCc1ccccc1)N(CC1CCCCC1)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H25NO6S.Na/c19-16(25(21,22)23)12-18(11-14-7-3-1-4-8-14)17(20)24-13-15-9-5-2-6-10-15;/h2,5-6,9-10,14,16,19H,1,3-4,7-8,11-13H2,(H,21,22,23);/q;+1/p-1
InChIKeyOJVGIZRFDVXGKD-UHFFFAOYSA-M
XLogP-0.93
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 138986512
2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid
CID 23045682
benzyl N-ethyl-N-(piperidin-3-ylmethyl)carbamate
CID 66569373
benzyl N-(benzenesulfonyl)-N-cyclohexylcarbamate
CID 100967511
4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 139267795
benzyl N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96555678
2-[4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566899
benzyl 2-[cyclopentylmethyl(methyl)amino]-4-methylpentanoate
CID 59978108
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-ethylcarbamate
CID 96554011
benzyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-ethylcarbamate
CID 66566689
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436

Frequently Asked Questions

What is the IUPAC name of sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate?
The IUPAC name of sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate (CID 58369233) is sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate.
What is the SMILES notation for sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate?
The canonical SMILES for sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate is O=C(OCc1ccccc1)N(CC1CCCCC1)CC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate?
The InChIKey is OJVGIZRFDVXGKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25NO6S.Na/c19-16(25(21,22)23)12-18(11-14-7-3-1-4-8-14)17(20)24-13-15-9-5-2-6-10-15;/h2,5-6,9-10,14,16,19H,1,3-4,7-8,11-13H2,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate?
sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate has a molecular weight of 393.44 g/mol, XLogP of -0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]-1-hydroxyethanesulfonate is sourced from PubChem (CID 58369233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).