N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide

C25H30N4O3S — CID 3241270

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1
InChIInChI=1S/C25H30N4O3S/c1-20-9-11-22(12-10-20)33(30,31)27-19-24(21-6-5-13-26-18-21)29-16-14-28(15-17-29)23-7-3-4-8-25(23)32-2/h3-13,18,24,27H,14-17,19H2,1-2H3
InChIKeyAMOHLDYQDQXRAJ-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.24
Rot. Bonds8

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide (PubChem CID 3241270) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide
PubChem CID3241270
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1
InChIInChI=1S/C25H30N4O3S/c1-20-9-11-22(12-10-20)33(30,31)27-19-24(21-6-5-13-26-18-21)29-16-14-28(15-17-29)23-7-3-4-8-25(23)32-2/h3-13,18,24,27H,14-17,19H2,1-2H3
InChIKeyAMOHLDYQDQXRAJ-UHFFFAOYSA-N
XLogP3.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-(3-pyridylmethyl)piperazine
CID 828758
N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide
CID 155534269
6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(4-pyridin-2-ylphenyl)sulfonyl-2,3-dihydroindole
CID 44444563
N1-[6-(3-pyridyloxy)-3-pyridyl]-4-methylbenzene-1-sulfonamide
CID 2800181
2-[Benzenesulfonyl-(2-methoxy-phenyl)-amino]-N-pyridin-3-yl-acetamide
CID 1139748
2-[(2,5-Dimethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-pyridin-3-yl-acetamide
CID 1143318
N-(5-indol-1-ylsulfonyl-2-methoxyphenyl)-1-methylpiperidin-4-amine
CID 16113555
N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)pyridine-3-sulfonamide
CID 44431617
N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-4-methoxypyridine-3-sulfonamide
CID 44431618
[(2-Methoxy-4-methylphenyl)sulfonyl]-3-pyridylamine
CID 47001115
US10370333, Example III-61
CID 89775256
US10370333, Example III-64
CID 89775349

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide (CID 3241270) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide is COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide?
The InChIKey is AMOHLDYQDQXRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-20-9-11-22(12-10-20)33(30,31)27-19-24(21-6-5-13-26-18-21)29-16-14-28(15-17-29)23-7-3-4-8-25(23)32-2/h3-13,18,24,27H,14-17,19H2,1-2H3.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide has a molecular weight of 466.61 g/mol, XLogP of 3.24, 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]-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3241270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).