4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C18H28N3O4S+ — CID 7436349

IUPAC4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-2-20-9-11-21(12-10-20)26(23,24)17-7-5-15(6-8-17)18(22)19-14-16-4-3-13-25-16/h5-8,16H,2-4,9-14H2,1H3,(H,19,22)/p+1/t16-/m0/s1
InChIKeyVXIJNTZLHXPUHH-INIZCTEOSA-O
MW382.51 g/mol
LogP-0.50
Rot. Bonds6

About 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 7436349) has the molecular formula C18H28N3O4S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID7436349
Molecular FormulaC18H28N3O4S+
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC Name4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-2-20-9-11-21(12-10-20)26(23,24)17-7-5-15(6-8-17)18(22)19-14-16-4-3-13-25-16/h5-8,16H,2-4,9-14H2,1H3,(H,19,22)/p+1/t16-/m0/s1
InChIKeyVXIJNTZLHXPUHH-INIZCTEOSA-O
XLogP-0.50
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738
3-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2963679
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539
3-(4-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2953675
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 92882534
3-(1,4-oxazepan-4-ylsulfonyl)-N-(oxolan-2-ylmethyl)benzamide
CID 72929925
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8692224
5-morpholin-4-ylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 25361107
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8599738
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 3689763

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 7436349) is 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CC[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is VXIJNTZLHXPUHH-INIZCTEOSA-O. The full InChI is InChI=1S/C18H27N3O4S/c1-2-20-9-11-21(12-10-20)26(23,24)17-7-5-15(6-8-17)18(22)19-14-16-4-3-13-25-16/h5-8,16H,2-4,9-14H2,1H3,(H,19,22)/p+1/t16-/m0/s1.
What are the key properties of 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 382.51 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 7436349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).