2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C22H31N3O5S — CID 18578235

IUPAC2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2cc(OC)ccc2OC)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H31N3O5S/c1-24-11-13-25(14-12-24)20(17-5-7-18(28-2)8-6-17)16-23-31(26,27)22-15-19(29-3)9-10-21(22)30-4/h5-10,15,20,23H,11-14,16H2,1-4H3
InChIKeyMECHFLCOEIKGPE-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.98
Rot. Bonds9

About 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 18578235) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID18578235
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2cc(OC)ccc2OC)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H31N3O5S/c1-24-11-13-25(14-12-24)20(17-5-7-18(28-2)8-6-17)16-23-31(26,27)22-15-19(29-3)9-10-21(22)30-4/h5-10,15,20,23H,11-14,16H2,1-4H3
InChIKeyMECHFLCOEIKGPE-UHFFFAOYSA-N
XLogP1.98
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
4-methoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide
CID 16812930
2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828601
2,5-dimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933016
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578232
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 8670105
2,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932959
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631098
2,5-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578468
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30631104
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 30634002

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 18578235) is 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is COc1ccc(C(CNS(=O)(=O)c2cc(OC)ccc2OC)N2CCN(C)CC2)cc1.
What is the InChIKey of 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is MECHFLCOEIKGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-24-11-13-25(14-12-24)20(17-5-7-18(28-2)8-6-17)16-23-31(26,27)22-15-19(29-3)9-10-21(22)30-4/h5-10,15,20,23H,11-14,16H2,1-4H3.
What are the key properties of 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 449.57 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 18578235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).