[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone

C20H31N3O3S — CID 119647439

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCCNCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C20H31N3O3S/c1-2-21-16-17-9-13-22(14-10-17)20(24)18-7-6-8-19(15-18)27(25,26)23-11-4-3-5-12-23/h6-8,15,17,21H,2-5,9-14,16H2,1H3
InChIKeyXPXNAGKHKASJAZ-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.32
Rot. Bonds6

About [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone

[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 119647439) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID119647439
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCCNCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C20H31N3O3S/c1-2-21-16-17-9-13-22(14-10-17)20(24)18-7-6-8-19(15-18)27(25,26)23-11-4-3-5-12-23/h6-8,15,17,21H,2-5,9-14,16H2,1H3
InChIKeyXPXNAGKHKASJAZ-UHFFFAOYSA-N
XLogP2.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 119647438
[4-(ethylaminomethyl)piperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119646595
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbenzamide
CID 119990219
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 72920384
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 24584449
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
azetidin-1-yl-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanone
CID 99938997

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone (CID 119647439) is [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone is CCNCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is XPXNAGKHKASJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-2-21-16-17-9-13-22(14-10-17)20(24)18-7-6-8-19(15-18)27(25,26)23-11-4-3-5-12-23/h6-8,15,17,21H,2-5,9-14,16H2,1H3.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 393.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 119647439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).