N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C21H34N3O4S+ — CID 8687308

IUPACN-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCN(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C1CCCCC1
InChIInChI=1S/C21H33N3O4S/c1-3-24(18-7-5-4-6-8-18)21(25)17-22-13-15-23(16-14-22)29(26,27)20-11-9-19(28-2)10-12-20/h9-12,18H,3-8,13-17H2,1-2H3/p+1
InChIKeyULIMFLBKSGYOHK-UHFFFAOYSA-O
MW424.59 g/mol
LogP0.77
Rot. Bonds7

About N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8687308) has the molecular formula C21H34N3O4S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8687308
Molecular FormulaC21H34N3O4S+
Molecular Weight424.59 g/mol
Exact Mass424.23
IUPAC NameN-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCN(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C1CCCCC1
InChIInChI=1S/C21H33N3O4S/c1-3-24(18-7-5-4-6-8-18)21(25)17-22-13-15-23(16-14-22)29(26,27)20-11-9-19(28-2)10-12-20/h9-12,18H,3-8,13-17H2,1-2H3/p+1
InChIKeyULIMFLBKSGYOHK-UHFFFAOYSA-O
XLogP0.77
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide
CID 8692999
(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8746180
2-[ethyl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid;hydrochloride
CID 129008374
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 5056586
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylacetamide
CID 8690599
N-cyclohexyl-N-ethyl-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 55345434
N,N-diethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3863405
methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate
CID 8687510
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
(3S)-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 40919122
N-cyclopentyl-N-ethyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 55588122
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8687308) is N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CCN(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is ULIMFLBKSGYOHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O4S/c1-3-24(18-7-5-4-6-8-18)21(25)17-22-13-15-23(16-14-22)29(26,27)20-11-9-19(28-2)10-12-20/h9-12,18H,3-8,13-17H2,1-2H3/p+1.
What are the key properties of N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 424.59 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8687308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).