[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone

C19H30N3O3S+ — CID 8707645

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

About [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone

[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone (PubChem CID 8707645) has the molecular formula C19H30N3O3S+ and a molecular weight of 380.53 g/mol. Its IUPAC name is [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
PubChem CID8707645
Molecular FormulaC19H30N3O3S+
Molecular Weight380.53 g/mol
Exact Mass380.20
IUPAC Name[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C19H29N3O3S/c1-3-20-11-13-22(14-12-20)26(24,25)17-8-7-16(2)18(15-17)19(23)21-9-5-4-6-10-21/h7-8,15H,3-6,9-14H2,1-2H3/p+1
InChIKeyATAZYBVSWGIVBI-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

azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2336694
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
N-ethyl-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 27658634
1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
CID 7768351
[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 9441168
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 4061891
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320

Frequently Asked Questions

What is the IUPAC name of [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone (CID 8707645) is [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone is CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone?
The InChIKey is ATAZYBVSWGIVBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O3S/c1-3-20-11-13-22(14-12-20)26(24,25)17-8-7-16(2)18(15-17)19(23)21-9-5-4-6-10-21/h7-8,15H,3-6,9-14H2,1-2H3/p+1.
What are the key properties of [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone?
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone 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 [5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 8707645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).