1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride

C17H22ClN3O4S2 — CID 120763550

IUPAC1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C17H21N3O4S2.ClH/c1-25(21,22)13-14-4-6-16(7-5-14)26(23,24)20-10-9-19-12-17(20)15-3-2-8-18-11-15;/h2-8,11,17,19H,9-10,12-13H2,1H3;1H
InChIKeyWBXGPQWAKBVPLO-UHFFFAOYSA-N
MW431.97 g/mol
LogP1.38
Rot. Bonds5

About 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride

1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride (PubChem CID 120763550) has the molecular formula C17H22ClN3O4S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
PubChem CID120763550
Molecular FormulaC17H22ClN3O4S2
Molecular Weight431.97 g/mol
Exact Mass431.07
IUPAC Name1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C17H21N3O4S2.ClH/c1-25(21,22)13-14-4-6-16(7-5-14)26(23,24)20-10-9-19-12-17(20)15-3-2-8-18-11-15;/h2-8,11,17,19H,9-10,12-13H2,1H3;1H
InChIKeyWBXGPQWAKBVPLO-UHFFFAOYSA-N
XLogP1.38
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764391
1-[4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylphenyl]ethanone;hydrochloride
CID 120763835
1-(4-propan-2-ylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764282
1-benzylsulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763847
2-pyridin-3-yl-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine;hydrochloride
CID 120763604
1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763556
2-pyridin-3-yl-1-(3,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120763965
1-(3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763950
N,N-dimethyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzamide
CID 120763731
1-[(5-bromo-3-pyridinyl)sulfonyl]-2-pyridin-3-ylpiperazine
CID 120763882
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-2-pyridin-3-ylpiperazine
CID 120763531
1-(3-fluorophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763589

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride?
The IUPAC name of 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride (CID 120763550) is 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride?
The canonical SMILES for 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride is CS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCNCC2c2cccnc2)cc1.Cl.
What is the InChIKey of 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride?
The InChIKey is WBXGPQWAKBVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2.ClH/c1-25(21,22)13-14-4-6-16(7-5-14)26(23,24)20-10-9-19-12-17(20)15-3-2-8-18-11-15;/h2-8,11,17,19H,9-10,12-13H2,1H3;1H.
What are the key properties of 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride?
1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride is sourced from PubChem (CID 120763550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).