N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide

C24H31N3O3S2 — CID 70895253

IUPACN-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
SMILESCC1=CCC(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)N2CCN(C)CC2)S1
InChIInChI=1S/C24H31N3O3S2/c1-19-8-13-24(31-19)23(27-16-14-26(2)15-17-27)18-25-32(28,29)22-11-9-21(10-12-22)30-20-6-4-3-5-7-20/h3-12,23-25H,13-18H2,1-2H3
InChIKeyYIYVCXMVBKZNQZ-UHFFFAOYSA-N
MW473.66 g/mol
LogP3.78
Rot. Bonds8

About N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide

N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide (PubChem CID 70895253) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
PubChem CID70895253
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC NameN-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
SMILESCC1=CCC(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)N2CCN(C)CC2)S1
InChIInChI=1S/C24H31N3O3S2/c1-19-8-13-24(31-19)23(27-16-14-26(2)15-17-27)18-25-32(28,29)22-11-9-21(10-12-22)30-20-6-4-3-5-7-20/h3-12,23-25H,13-18H2,1-2H3
InChIKeyYIYVCXMVBKZNQZ-UHFFFAOYSA-N
XLogP3.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide (CID 70895253) is N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide is CC1=CCC(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)N2CCN(C)CC2)S1.
What is the InChIKey of N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The InChIKey is YIYVCXMVBKZNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-19-8-13-24(31-19)23(27-16-14-26(2)15-17-27)18-25-32(28,29)22-11-9-21(10-12-22)30-20-6-4-3-5-7-20/h3-12,23-25H,13-18H2,1-2H3.
What are the key properties of N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide has a molecular weight of 473.66 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-2,3-dihydrothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 70895253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).