N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid

C19H28N2O6S — CID 70360543

IUPACN-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=S(=O)(CCNCCN1CCCCC1)c1ccccc1
InChIInChI=1S/C15H24N2O2S.C4H4O4/c18-20(19,15-7-3-1-4-8-15)14-10-16-9-13-17-11-5-2-6-12-17;5-3(6)1-2-4(7)8/h1,3-4,7-8,16H,2,5-6,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZIYSQWHDYWHBTH-BTJKTKAUSA-N
MW412.51 g/mol
LogP1.25
Rot. Bonds9

About N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid

N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid (PubChem CID 70360543) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid
PubChem CID70360543
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=S(=O)(CCNCCN1CCCCC1)c1ccccc1
InChIInChI=1S/C15H24N2O2S.C4H4O4/c18-20(19,15-7-3-1-4-8-15)14-10-16-9-13-17-11-5-2-6-12-17;5-3(6)1-2-4(7)8/h1,3-4,7-8,16H,2,5-6,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZIYSQWHDYWHBTH-BTJKTKAUSA-N
XLogP1.25
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
2-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-N-methylethanamine
CID 143882421
4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61241160
(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
CID 94229293
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
CID 28658239
(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
CID 6444800
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
1-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 55723344
1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
CID 55922029
N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 51123416

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid (CID 70360543) is N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.O=S(=O)(CCNCCN1CCCCC1)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid?
The InChIKey is ZIYSQWHDYWHBTH-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H24N2O2S.C4H4O4/c18-20(19,15-7-3-1-4-8-15)14-10-16-9-13-17-11-5-2-6-12-17;5-3(6)1-2-4(7)8/h1,3-4,7-8,16H,2,5-6,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid?
N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid has a molecular weight of 412.51 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70360543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).