4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide

C12H21N3O4S2 — CID 164863467

IUPAC4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide
SMILESCC1(S(=O)(=O)NC2CCNCC2)C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C12H21N3O4S2/c1-12(6-2-11(3-7-12)20(13,16)17)21(18,19)15-10-4-8-14-9-5-10/h2-3,6,10,14-15H,4-5,7-9H2,1H3,(H2,13,16,17)
InChIKeyRGDGOIBTXXFCEW-UHFFFAOYSA-N
MW335.45 g/mol
LogP-0.45
Rot. Bonds4

About 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide

4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide (PubChem CID 164863467) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide.

Molecular Properties

Compound Name4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide
PubChem CID164863467
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide
SMILESCC1(S(=O)(=O)NC2CCNCC2)C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C12H21N3O4S2/c1-12(6-2-11(3-7-12)20(13,16)17)21(18,19)15-10-4-8-14-9-5-10/h2-3,6,10,14-15H,4-5,7-9H2,1H3,(H2,13,16,17)
InChIKeyRGDGOIBTXXFCEW-UHFFFAOYSA-N
XLogP-0.45
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-piperidin-4-yl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
CID 141159564
N-piperidin-4-yl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
CID 170070186
1-Cyclopenta-1,3-dien-1-ylsulfonylpiperidin-4-amine
CID 71079553
2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058169
3,3-dimethyl-N-piperidin-3-ylcyclohepta-1,4,6-triene-1-sulfonamide
CID 91039693
2-methyl-N-piperidin-4-ylpenta-1,3-diene-3-sulfonamide
CID 91481326
4-methyl-5-methylidene-N-piperidin-4-ylcyclohexa-1,3-diene-1-sulfonamide
CID 134446947
4-methylidene-N-piperidin-4-ylcyclohexa-2,5-diene-1-sulfonamide
CID 144172249
1-Piperidin-1-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152750203
1-(1-Methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-amine
CID 163216363
(3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide
CID 167033104
N-(cyclohex-3-en-1-ylmethyl)-1-ethylsulfonylpiperidin-4-amine
CID 43208072

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide?
The IUPAC name of 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide (CID 164863467) is 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide.
What is the SMILES notation for 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide?
The canonical SMILES for 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide is CC1(S(=O)(=O)NC2CCNCC2)C=CC(S(N)(=O)=O)=CC1.
What is the InChIKey of 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide?
The InChIKey is RGDGOIBTXXFCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-12(6-2-11(3-7-12)20(13,16)17)21(18,19)15-10-4-8-14-9-5-10/h2-3,6,10,14-15H,4-5,7-9H2,1H3,(H2,13,16,17).
What are the key properties of 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide?
4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide has a molecular weight of 335.45 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-N-piperidin-4-ylcyclohexa-1,5-diene-1,4-disulfonamide is sourced from PubChem (CID 164863467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).