[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone

C20H31N3O3S — CID 119518359

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
SMILESCC(N)C1CCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1
InChIInChI=1S/C20H31N3O3S/c1-16(21)18-9-12-22(13-10-18)20(24)19-8-5-11-23(14-19)27(25,26)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15,21H2,1H3
InChIKeyACNSVQXUVBDPIE-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.81
Rot. Bonds5

About [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone (PubChem CID 119518359) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
PubChem CID119518359
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
SMILESCC(N)C1CCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1
InChIInChI=1S/C20H31N3O3S/c1-16(21)18-9-12-22(13-10-18)20(24)19-8-5-11-23(14-19)27(25,26)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15,21H2,1H3
InChIKeyACNSVQXUVBDPIE-UHFFFAOYSA-N
XLogP1.81
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119520839
N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489941
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50810986
(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578003
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
N-(1-amino-4-methylpentan-2-yl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119586713
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 92641361
ethyl 1-[1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 43885626
ethyl 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 28632742

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone (CID 119518359) is [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone is CC(N)C1CCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone?
The InChIKey is ACNSVQXUVBDPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-16(21)18-9-12-22(13-10-18)20(24)19-8-5-11-23(14-19)27(25,26)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15,21H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone has a molecular weight of 393.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 119518359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).