cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate

C21H31N3O5S — CID 14048500

IUPACcyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](CO)C(=O)[O-])cccc12.[NH3+]C1CCCCC1
InChIInChI=1S/C15H18N2O5S.C6H13N/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)23(21,22)16-12(9-18)15(19)20;7-6-4-2-1-3-5-6/h3-8,12,16,18H,9H2,1-2H3,(H,19,20);6H,1-5,7H2/t12-;/m0./s1
InChIKeyNEVMXASXEDTEQO-YDALLXLXSA-N
MW437.56 g/mol
LogP-0.14
Rot. Bonds6

About cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate

cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate (PubChem CID 14048500) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namecyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
PubChem CID14048500
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Namecyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](CO)C(=O)[O-])cccc12.[NH3+]C1CCCCC1
InChIInChI=1S/C15H18N2O5S.C6H13N/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)23(21,22)16-12(9-18)15(19)20;7-6-4-2-1-3-5-6/h3-8,12,16,18H,9H2,1-2H3,(H,19,20);6H,1-5,7H2/t12-;/m0./s1
InChIKeyNEVMXASXEDTEQO-YDALLXLXSA-N
XLogP-0.14
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
CID 91872634
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
CID 54562643
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium
CID 75059472
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 133126825
(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium
CID 44630247
cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid
CID 71308737
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
CID 10006490
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino](114C)propanoic acid
CID 10829820
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107

Frequently Asked Questions

What is the IUPAC name of cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate (CID 14048500) is cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate is CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CO)C(=O)[O-])cccc12.[NH3+]C1CCCCC1.
What is the InChIKey of cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate?
The InChIKey is NEVMXASXEDTEQO-YDALLXLXSA-N. The full InChI is InChI=1S/C15H18N2O5S.C6H13N/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)23(21,22)16-12(9-18)15(19)20;7-6-4-2-1-3-5-6/h3-8,12,16,18H,9H2,1-2H3,(H,19,20);6H,1-5,7H2/t12-;/m0./s1.
What are the key properties of cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate?
cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate has a molecular weight of 437.56 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 14048500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).