(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide

C22H34N3O3S+ — CID 8018048

IUPAC(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H33N3O3S/c1-19(22(26)23-18-21-10-6-3-7-11-21)24-13-15-25(16-14-24)29(27,28)17-12-20-8-4-2-5-9-20/h2,4-5,8-9,12,17,19,21H,3,6-7,10-11,13-16,18H2,1H3,(H,23,26)/p+1/b17-12+/t19-/m0/s1
InChIKeyKWKITYGQKWETFY-WPNIOXTASA-O
MW420.60 g/mol
LogP1.27
Rot. Bonds7

About (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide

(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 8018048) has the molecular formula C22H34N3O3S+ and a molecular weight of 420.60 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID8018048
Molecular FormulaC22H34N3O3S+
Molecular Weight420.60 g/mol
Exact Mass420.23
IUPAC Name(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H33N3O3S/c1-19(22(26)23-18-21-10-6-3-7-11-21)24-13-15-25(16-14-24)29(27,28)17-12-20-8-4-2-5-9-20/h2,4-5,8-9,12,17,19,21H,3,6-7,10-11,13-16,18H2,1H3,(H,23,26)/p+1/b17-12+/t19-/m0/s1
InChIKeyKWKITYGQKWETFY-WPNIOXTASA-O
XLogP1.27
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 2565316
(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2690528
(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493373
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748651
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8756858
(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 2439042
N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 9476349

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (CID 8018048) is (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is KWKITYGQKWETFY-WPNIOXTASA-O. The full InChI is InChI=1S/C22H33N3O3S/c1-19(22(26)23-18-21-10-6-3-7-11-21)24-13-15-25(16-14-24)29(27,28)17-12-20-8-4-2-5-9-20/h2,4-5,8-9,12,17,19,21H,3,6-7,10-11,13-16,18H2,1H3,(H,23,26)/p+1/b17-12+/t19-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 420.60 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8018048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).