cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid

C26H41N3O4S — CID 71308737

IUPACcyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid
SMILESCCCCCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.NC1CCCCC1
InChIInChI=1S/C20H28N2O4S.C6H13N/c1-4-5-6-7-12-17(20(23)24)21-27(25,26)19-14-9-10-15-16(19)11-8-13-18(15)22(2)3;7-6-4-2-1-3-5-6/h8-11,13-14,17,21H,4-7,12H2,1-3H3,(H,23,24);6H,1-5,7H2
InChIKeyNTGMPUQTGBOFDI-UHFFFAOYSA-N
MW491.70 g/mol
LogP4.89
Rot. Bonds10

About cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid

cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid (PubChem CID 71308737) has the molecular formula C26H41N3O4S and a molecular weight of 491.70 g/mol. Its IUPAC name is cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid.

Molecular Properties

Compound Namecyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid
PubChem CID71308737
Molecular FormulaC26H41N3O4S
Molecular Weight491.70 g/mol
Exact Mass491.28
IUPAC Namecyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid
SMILESCCCCCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.NC1CCCCC1
InChIInChI=1S/C20H28N2O4S.C6H13N/c1-4-5-6-7-12-17(20(23)24)21-27(25,26)19-14-9-10-15-16(19)11-8-13-18(15)22(2)3;7-6-4-2-1-3-5-6/h8-11,13-14,17,21H,4-7,12H2,1-3H3,(H,23,24);6H,1-5,7H2
InChIKeyNTGMPUQTGBOFDI-UHFFFAOYSA-N
XLogP4.89
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 133126825
2-(naphthalen-1-ylsulfonylamino)octanoic acid
CID 102208300
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
cyclohexylazanium;(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 14048500
cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
CID 91872634
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
2-[[2-deuterio-5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid
CID 54431464
2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine
CID 10074781
6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
CID 21155424
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
CID 10006490

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid?
The IUPAC name of cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid (CID 71308737) is cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid.
What is the SMILES notation for cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid?
The canonical SMILES for cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid is CCCCCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid?
The InChIKey is NTGMPUQTGBOFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S.C6H13N/c1-4-5-6-7-12-17(20(23)24)21-27(25,26)19-14-9-10-15-16(19)11-8-13-18(15)22(2)3;7-6-4-2-1-3-5-6/h8-11,13-14,17,21H,4-7,12H2,1-3H3,(H,23,24);6H,1-5,7H2.
What are the key properties of cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid?
cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid has a molecular weight of 491.70 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid is sourced from PubChem (CID 71308737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).