2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium

C20H29N3O4S — CID 75059472

IUPAC2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)[O-]
InChIInChI=1S/C15H18N2O4S.C5H11N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;1-2-4-6-5-3-1/h4-10,16H,1-3H3,(H,18,19);6H,1-5H2
InChIKeyYCUBRLRZPHPCLI-UHFFFAOYSA-N
MW407.54 g/mol
LogP0.06
Rot. Bonds5

About 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium (PubChem CID 75059472) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium.

Molecular Properties

Compound Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium
PubChem CID75059472
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)[O-]
InChIInChI=1S/C15H18N2O4S.C5H11N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;1-2-4-6-5-3-1/h4-10,16H,1-3H3,(H,18,19);6H,1-5H2
InChIKeyYCUBRLRZPHPCLI-UHFFFAOYSA-N
XLogP0.06
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoate;piperidin-1-ium
CID 44630247
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino](114C)propanoic acid
CID 10829820
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
cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 133126825
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
N-[4-(1-aminoethyl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 102078919
6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyheptanamide
CID 87562715
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide
CID 3080921

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium?
The IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium (CID 75059472) is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium.
What is the SMILES notation for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium?
The canonical SMILES for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium is C1CC[NH2+]CC1.CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)[O-].
What is the InChIKey of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium?
The InChIKey is YCUBRLRZPHPCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S.C5H11N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;1-2-4-6-5-3-1/h4-10,16H,1-3H3,(H,18,19);6H,1-5H2.
What are the key properties of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium?
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium has a molecular weight of 407.54 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoate;piperidin-1-ium is sourced from PubChem (CID 75059472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).