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

C27H35N3O4S — CID 91872634

IUPACcyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
SMILESCN(C)c1cccc2c(S(=O)(=O)NC(Cc3ccccc3)C(=O)[O-])cccc12.[NH3+]C1CCCCC1
InChIInChI=1S/C21H22N2O4S.C6H13N/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15;7-6-4-2-1-3-5-6/h3-13,18,22H,14H2,1-2H3,(H,24,25);6H,1-5,7H2
InChIKeyUKQAFEXLDPTXCR-UHFFFAOYSA-N
MW497.66 g/mol
LogP2.11
Rot. Bonds7

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

cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate (PubChem CID 91872634) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
PubChem CID91872634
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Namecyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
SMILESCN(C)c1cccc2c(S(=O)(=O)NC(Cc3ccccc3)C(=O)[O-])cccc12.[NH3+]C1CCCCC1
InChIInChI=1S/C21H22N2O4S.C6H13N/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15;7-6-4-2-1-3-5-6/h3-13,18,22H,14H2,1-2H3,(H,24,25);6H,1-5,7H2
InChIKeyUKQAFEXLDPTXCR-UHFFFAOYSA-N
XLogP2.11
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 14048500
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
CID 10006490
cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid
CID 71308737
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
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)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid
CID 57339772
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium
CID 44630247

Frequently Asked Questions

What is the IUPAC name of cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate (CID 91872634) is cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate is CN(C)c1cccc2c(S(=O)(=O)NC(Cc3ccccc3)C(=O)[O-])cccc12.[NH3+]C1CCCCC1.
What is the InChIKey of cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is UKQAFEXLDPTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S.C6H13N/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15;7-6-4-2-1-3-5-6/h3-13,18,22H,14H2,1-2H3,(H,24,25);6H,1-5,7H2.
What are the key properties of cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate?
cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 497.66 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 91872634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).