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

C20H32ClN3O3S — CID 119647438

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/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;1H
InChIKeyVKLFWZCOTQQHOM-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.74
Rot. Bonds6

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

[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride (PubChem CID 119647438) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
PubChem CID119647438
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/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;1H
InChIKeyVKLFWZCOTQQHOM-UHFFFAOYSA-N
XLogP2.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119647439
[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
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride (CID 119647438) is [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride is CCNCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1.Cl.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The InChIKey is VKLFWZCOTQQHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/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;1H.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.74, 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;hydrochloride is sourced from PubChem (CID 119647438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).