1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium

C17H28N3O4S2+ — CID 6972146

IUPAC1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
SMILESCC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1
InChIInChI=1S/C17H27N3O4S2/c1-15-7-9-19(10-8-15)25(21,22)16-3-5-17(6-4-16)26(23,24)20-13-11-18(2)12-14-20/h3-6,15H,7-14H2,1-2H3/p+1
InChIKeyXMGZSKDFCPPUID-UHFFFAOYSA-O
MW402.56 g/mol
LogP-0.37
Rot. Bonds4

About 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium

1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium (PubChem CID 6972146) has the molecular formula C17H28N3O4S2+ and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
PubChem CID6972146
Molecular FormulaC17H28N3O4S2+
Molecular Weight402.56 g/mol
Exact Mass402.15
IUPAC Name1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
SMILESCC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1
InChIInChI=1S/C17H27N3O4S2/c1-15-7-9-19(10-8-15)25(21,22)16-3-5-17(6-4-16)26(23,24)20-13-11-18(2)12-14-20/h3-6,15H,7-14H2,1-2H3/p+1
InChIKeyXMGZSKDFCPPUID-UHFFFAOYSA-O
XLogP-0.37
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
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1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
N-cyclopropyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzenesulfonamide
CID 7130388
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 6971312
2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
CID 25123757
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
CID 6499792
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
4-methyl-1-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine
CID 1087770

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium?
The IUPAC name of 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium (CID 6972146) is 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium?
The canonical SMILES for 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium is CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium?
The InChIKey is XMGZSKDFCPPUID-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N3O4S2/c1-15-7-9-19(10-8-15)25(21,22)16-3-5-17(6-4-16)26(23,24)20-13-11-18(2)12-14-20/h3-6,15H,7-14H2,1-2H3/p+1.
What are the key properties of 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium?
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium has a molecular weight of 402.56 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium is sourced from PubChem (CID 6972146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).