1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine

C23H26N2O6S — CID 174440075

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=S(=O)(c1ccc2ccccc2c1)N1CCNCC1
InChIInChI=1S/C14H16N2O2S.C9H10O4/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-6,11,15H,7-10H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJEEZJUUURUDJQM-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.48
Rot. Bonds4

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine (PubChem CID 174440075) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine
PubChem CID174440075
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=S(=O)(c1ccc2ccccc2c1)N1CCNCC1
InChIInChI=1S/C14H16N2O2S.C9H10O4/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-6,11,15H,7-10H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJEEZJUUURUDJQM-UHFFFAOYSA-N
XLogP2.48
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-methyl-5-(3-piperazin-1-ylsulfonylprop-1-enyl)isoquinoline;hydrochloride
CID 174388870
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
CID 174747491
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 161121237
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
CID 174425227
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 174688431
1-[(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanoyl]imidazolidin-2-one
CID 8692344
4-cyclopropylidene-1-naphthalen-2-ylsulfonylpiperidine
CID 121187246

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine (CID 174440075) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine is CC1(C(=O)O)C=CC=C(C(=O)O)C1.O=S(=O)(c1ccc2ccccc2c1)N1CCNCC1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine?
The InChIKey is JEEZJUUURUDJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S.C9H10O4/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-6,11,15H,7-10H2;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine has a molecular weight of 458.54 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine is sourced from PubChem (CID 174440075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).