N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide

C20H27N3O3S — CID 57334970

IUPACN-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOCc1ccccc1NS(=O)(=O)c1ccc(C)c(N2CCN(C)CC2)c1
InChIInChI=1S/C20H27N3O3S/c1-16-8-9-18(14-20(16)23-12-10-22(2)11-13-23)27(24,25)21-19-7-5-4-6-17(19)15-26-3/h4-9,14,21H,10-13,15H2,1-3H3
InChIKeyJDSZMCNXGCKEAG-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.69
Rot. Bonds6

About N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide

N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 57334970) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID57334970
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOCc1ccccc1NS(=O)(=O)c1ccc(C)c(N2CCN(C)CC2)c1
InChIInChI=1S/C20H27N3O3S/c1-16-8-9-18(14-20(16)23-12-10-22(2)11-13-23)27(24,25)21-19-7-5-4-6-17(19)15-26-3/h4-9,14,21H,10-13,15H2,1-3H3
InChIKeyJDSZMCNXGCKEAG-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 57334970) is N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide is COCc1ccccc1NS(=O)(=O)c1ccc(C)c(N2CCN(C)CC2)c1.
What is the InChIKey of N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is JDSZMCNXGCKEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-16-8-9-18(14-20(16)23-12-10-22(2)11-13-23)27(24,25)21-19-7-5-4-6-17(19)15-26-3/h4-9,14,21H,10-13,15H2,1-3H3.
What are the key properties of N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 389.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methoxymethyl)phenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 57334970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).