(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone

C19H30N3O3S+ — CID 2336694

IUPAC(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCC[NH+]1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C19H29N3O3S/c1-3-20-11-13-21(14-12-20)19(23)17-8-7-16(2)18(15-17)26(24,25)22-9-5-4-6-10-22/h7-8,15H,3-6,9-14H2,1-2H3/p+1
InChIKeyKSZXDVFJHZNOHX-UHFFFAOYSA-O
MW380.53 g/mol
LogP0.53
Rot. Bonds4

About (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone

(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 2336694) has the molecular formula C19H30N3O3S+ and a molecular weight of 380.53 g/mol. Its IUPAC name is (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID2336694
Molecular FormulaC19H30N3O3S+
Molecular Weight380.53 g/mol
Exact Mass380.20
IUPAC Name(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCC[NH+]1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C19H29N3O3S/c1-3-20-11-13-21(14-12-20)19(23)17-8-7-16(2)18(15-17)26(24,25)22-9-5-4-6-10-22/h7-8,15H,3-6,9-14H2,1-2H3/p+1
InChIKeyKSZXDVFJHZNOHX-UHFFFAOYSA-O
XLogP0.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 45426942
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 119563638
(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
CID 2496345
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353985
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 45429250
N-ethoxy-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18169006
(4-ethylpiperazin-1-yl)-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 99968718
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8744360

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone (CID 2336694) is (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone is CC[NH+]1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is KSZXDVFJHZNOHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O3S/c1-3-20-11-13-21(14-12-20)19(23)17-8-7-16(2)18(15-17)26(24,25)22-9-5-4-6-10-22/h7-8,15H,3-6,9-14H2,1-2H3/p+1.
What are the key properties of (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 380.53 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 2336694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).