N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide

C20H26N4O3S — CID 42458057

IUPACN-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCc1cccnc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C20H26N4O3S/c1-3-15-28(25,26)22-16-17-7-6-10-21-20(17)24-13-11-23(12-14-24)18-8-4-5-9-19(18)27-2/h3-10,22H,1,11-16H2,2H3
InChIKeyGRAHFHBOCDIFFH-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.02
Rot. Bonds8

About N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide

N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide (PubChem CID 42458057) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide
PubChem CID42458057
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCc1cccnc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C20H26N4O3S/c1-3-15-28(25,26)22-16-17-7-6-10-21-20(17)24-13-11-23(12-14-24)18-8-4-5-9-19(18)27-2/h3-10,22H,1,11-16H2,2H3
InChIKeyGRAHFHBOCDIFFH-UHFFFAOYSA-N
XLogP2.02
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]methanesulfonamide
CID 26335696
2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-4-carbonitrile
CID 56744991
1-(2-chlorophenyl)-4-(3-methoxy-2-pyridinyl)piperazine
CID 171335865
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenylethanesulfonamide
CID 29344564
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46393694
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
1-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 176933932
1-(2-methoxyphenyl)-4-(2-pyridin-2-ylethylsulfonyl)piperazine
CID 3717888
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 29344573
N-[(2-methoxy-3-pyridinyl)methyl]-1-phenylmethanesulfonamide
CID 35389696
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyridin-2-amine
CID 10018417
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133868

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide (CID 42458057) is N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)NCc1cccnc1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide?
The InChIKey is GRAHFHBOCDIFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-15-28(25,26)22-16-17-7-6-10-21-20(17)24-13-11-23(12-14-24)18-8-4-5-9-19(18)27-2/h3-10,22H,1,11-16H2,2H3.
What are the key properties of N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide?
N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide has a molecular weight of 402.52 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methyl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 42458057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).