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

C26H29Cl2N3O3S — CID 10186923

IUPAC[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCl.NCc1ccc2c(c1)CCC(C(=O)N1CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C26H28ClN3O3S.ClH/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;1H
InChIKeyXBUHQWMLVUQKRE-UHFFFAOYSA-N
MW534.51 g/mol
LogP4.01
Rot. Bonds4

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

[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 10186923) has the molecular formula C26H29Cl2N3O3S and a molecular weight of 534.51 g/mol. Its IUPAC name is [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride
PubChem CID10186923
Molecular FormulaC26H29Cl2N3O3S
Molecular Weight534.51 g/mol
Exact Mass533.13
IUPAC Name[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCl.NCc1ccc2c(c1)CCC(C(=O)N1CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C26H28ClN3O3S.ClH/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;1H
InChIKeyXBUHQWMLVUQKRE-UHFFFAOYSA-N
XLogP4.01
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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;hydrochloride?
The IUPAC name of [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride (CID 10186923) is [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XBUHQWMLVUQKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S.ClH/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;1H.
What are the key properties of [6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride?
[6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride has a molecular weight of 534.51 g/mol, XLogP of 4.01, 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;hydrochloride is sourced from PubChem (CID 10186923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).