N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

C19H22ClN4O3S+ — CID 8553819

IUPACN-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cccnc1Cl
InChIInChI=1S/C19H21ClN4O3S/c20-19-17(7-4-9-21-19)22-18(25)15-23-10-12-24(13-11-23)28(26,27)14-8-16-5-2-1-3-6-16/h1-9,14H,10-13,15H2,(H,22,25)/p+1/b14-8+
InChIKeyKFSNXMRUGUZQBS-RIYZIHGNSA-O
MW421.93 g/mol
LogP0.87
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8553819) has the molecular formula C19H22ClN4O3S+ and a molecular weight of 421.93 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8553819
Molecular FormulaC19H22ClN4O3S+
Molecular Weight421.93 g/mol
Exact Mass421.11
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cccnc1Cl
InChIInChI=1S/C19H21ClN4O3S/c20-19-17(7-4-9-21-19)22-18(25)15-23-10-12-24(13-11-23)28(26,27)14-8-16-5-2-1-3-6-16/h1-9,14H,10-13,15H2,(H,22,25)/p+1/b14-8+
InChIKeyKFSNXMRUGUZQBS-RIYZIHGNSA-O
XLogP0.87
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979
N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2460298
N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide
CID 7784525
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843376
N-[(2-methylphenyl)methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689677
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
N-(2-chloro-3-pyridinyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8520047
1-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
CID 30756070

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8553819) is N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is KFSNXMRUGUZQBS-RIYZIHGNSA-O. The full InChI is InChI=1S/C19H21ClN4O3S/c20-19-17(7-4-9-21-19)22-18(25)15-23-10-12-24(13-11-23)28(26,27)14-8-16-5-2-1-3-6-16/h1-9,14H,10-13,15H2,(H,22,25)/p+1/b14-8+.
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 421.93 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8553819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).