[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride

C18H28ClN3O4S — CID 119978011

IUPAC[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1.Cl
InChIInChI=1S/C18H27N3O4S.ClH/c1-19-14-15-6-8-21(9-7-15)26(23,24)17-4-2-16(3-5-17)18(22)20-10-12-25-13-11-20;/h2-5,15,19H,6-14H2,1H3;1H
InChIKeyKEJKMOLQTXIFJU-UHFFFAOYSA-N
MW417.96 g/mol
LogP1.20
Rot. Bonds5

About [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride

[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 119978011) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID119978011
Molecular FormulaC18H28ClN3O4S
Molecular Weight417.96 g/mol
Exact Mass417.15
IUPAC Name[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1.Cl
InChIInChI=1S/C18H27N3O4S.ClH/c1-19-14-15-6-8-21(9-7-15)26(23,24)17-4-2-16(3-5-17)18(22)20-10-12-25-13-11-20;/h2-5,15,19H,6-14H2,1H3;1H
InChIKeyKEJKMOLQTXIFJU-UHFFFAOYSA-N
XLogP1.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[1-(4-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]sulfonylacetamide
CID 90592568
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
CID 40791712
(4-benzylpiperidin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 26590971
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149
(4-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542556
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546035
[4-(ethylaminomethyl)piperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119646595
[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119963161
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 2332587
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride (CID 119978011) is [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride is CNCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1.Cl.
What is the InChIKey of [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is KEJKMOLQTXIFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S.ClH/c1-19-14-15-6-8-21(9-7-15)26(23,24)17-4-2-16(3-5-17)18(22)20-10-12-25-13-11-20;/h2-5,15,19H,6-14H2,1H3;1H.
What are the key properties of [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride?
[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 119978011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).