N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide

C21H29N3O3S — CID 18578233

IUPACN-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-14-12-23(2)13-15-24)18-6-8-19(27-3)9-7-18/h4-11,21-22H,12-16H2,1-3H3
InChIKeyNGIMGZOCQBBSQU-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.27
Rot. Bonds7

About N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide

N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 18578233) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID18578233
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-14-12-23(2)13-15-24)18-6-8-19(27-3)9-7-18/h4-11,21-22H,12-16H2,1-3H3
InChIKeyNGIMGZOCQBBSQU-UHFFFAOYSA-N
XLogP2.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide (CID 18578233) is N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide is COc1ccc(C(CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is NGIMGZOCQBBSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-14-12-23(2)13-15-24)18-6-8-19(27-3)9-7-18/h4-11,21-22H,12-16H2,1-3H3.
What are the key properties of N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 403.55 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 18578233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).