2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol

C12H22N4O3S — CID 146130516

IUPAC2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol
SMILESCc1[nH]ncc1S(=O)(=O)N1C[C@@H](C)N(CCO)[C@@H](C)C1
InChIInChI=1S/C12H22N4O3S/c1-9-7-15(8-10(2)16(9)4-5-17)20(18,19)12-6-13-14-11(12)3/h6,9-10,17H,4-5,7-8H2,1-3H3,(H,13,14)/t9-,10+
InChIKeyKKUGPBXVXIGQCE-AOOOYVTPSA-N
MW302.40 g/mol
LogP-0.21
Rot. Bonds4

About 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol

2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol (PubChem CID 146130516) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol
PubChem CID146130516
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol
SMILESCc1[nH]ncc1S(=O)(=O)N1C[C@@H](C)N(CCO)[C@@H](C)C1
InChIInChI=1S/C12H22N4O3S/c1-9-7-15(8-10(2)16(9)4-5-17)20(18,19)12-6-13-14-11(12)3/h6,9-10,17H,4-5,7-8H2,1-3H3,(H,13,14)/t9-,10+
InChIKeyKKUGPBXVXIGQCE-AOOOYVTPSA-N
XLogP-0.21
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol (CID 146130516) is 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol is Cc1[nH]ncc1S(=O)(=O)N1C[C@@H](C)N(CCO)[C@@H](C)C1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol?
The InChIKey is KKUGPBXVXIGQCE-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-9-7-15(8-10(2)16(9)4-5-17)20(18,19)12-6-13-14-11(12)3/h6,9-10,17H,4-5,7-8H2,1-3H3,(H,13,14)/t9-,10+.
What are the key properties of 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol?
2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol has a molecular weight of 302.40 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 146130516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).