[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone

C26H28ClN3O3S — CID 10186924

IUPAC[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESNCc1ccc2c(c1)CCC(C(=O)N1CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C26H28ClN3O3S/c27-24-7-5-22-16-25(8-6-21(22)15-24)34(32,33)30-11-9-29(10-12-30)26(31)23-4-3-19-13-18(17-28)1-2-20(19)14-23/h1-2,5-8,13,15-16,23H,3-4,9-12,14,17,28H2
InChIKeyOCNRZTORKILGTN-UHFFFAOYSA-N
MW498.05 g/mol
LogP3.59
Rot. Bonds4

About [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone

[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 10186924) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID10186924
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESNCc1ccc2c(c1)CCC(C(=O)N1CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C26H28ClN3O3S/c27-24-7-5-22-16-25(8-6-21(22)15-24)34(32,33)30-11-9-29(10-12-30)26(31)23-4-3-19-13-18(17-28)1-2-20(19)14-23/h1-2,5-8,13,15-16,23H,3-4,9-12,14,17,28H2
InChIKeyOCNRZTORKILGTN-UHFFFAOYSA-N
XLogP3.59
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(6-Chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(1,2,3,4-tetrahydro-isoquinolin-6-yl)-methanone
CID 11489024
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]naphthalene-2-sulfonamide
CID 44320423
[4-(6-Chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(2-methyl-1,2,3,4-tetrahydro-isoquinolin-6-yl)-methanone
CID 11489269
3-(4-chlorophenyl)-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11365671
3-(4-chlorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792263
N-[(3S)-3-[4-[3-(aminomethyl)phenyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide
CID 69841980
3-Chlorophenyl 4-(2-naphthylsulfonyl)piperazinyl ketone
CID 1151534
[4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 24678991
(5-Chloro-2-fluorophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 27509415
[4-(6-Chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851893
[4-(3-Chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 166332263
4-[4-(6-Chloronaphthalene-2-sulphonyl)piperazin-1-carbonyl]benzamidine
CID 9955728

Frequently Asked Questions

What is the IUPAC name of [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 10186924) is [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone is NCc1ccc2c(c1)CCC(C(=O)N1CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2.
What is the InChIKey of [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is OCNRZTORKILGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c27-24-7-5-22-16-25(8-6-21(22)15-24)34(32,33)30-11-9-29(10-12-30)26(31)23-4-3-19-13-18(17-28)1-2-20(19)14-23/h1-2,5-8,13,15-16,23H,3-4,9-12,14,17,28H2.
What are the key properties of [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 498.05 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 10186924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).