N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride

C20H26ClF2N3O4S — CID 141402553

IUPACN-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C)c(N3CCN(C)CC3)c2)cc1OC(F)F.Cl
InChIInChI=1S/C20H25F2N3O4S.ClH/c1-14-4-6-16(13-17(14)25-10-8-24(2)9-11-25)30(26,27)23-15-5-7-18(28-3)19(12-15)29-20(21)22;/h4-7,12-13,20,23H,8-11H2,1-3H3;1H
InChIKeyVFIZBTQZJUCBMI-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.58
Rot. Bonds7

About N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride

N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride (PubChem CID 141402553) has the molecular formula C20H26ClF2N3O4S and a molecular weight of 477.96 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
PubChem CID141402553
Molecular FormulaC20H26ClF2N3O4S
Molecular Weight477.96 g/mol
Exact Mass477.13
IUPAC NameN-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C)c(N3CCN(C)CC3)c2)cc1OC(F)F.Cl
InChIInChI=1S/C20H25F2N3O4S.ClH/c1-14-4-6-16(13-17(14)25-10-8-24(2)9-11-25)30(26,27)23-15-5-7-18(28-3)19(12-15)29-20(21)22;/h4-7,12-13,20,23H,8-11H2,1-3H3;1H
InChIKeyVFIZBTQZJUCBMI-UHFFFAOYSA-N
XLogP3.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride (CID 141402553) is N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride is COc1ccc(NS(=O)(=O)c2ccc(C)c(N3CCN(C)CC3)c2)cc1OC(F)F.Cl.
What is the InChIKey of N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride?
The InChIKey is VFIZBTQZJUCBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O4S.ClH/c1-14-4-6-16(13-17(14)25-10-8-24(2)9-11-25)30(26,27)23-15-5-7-18(28-3)19(12-15)29-20(21)22;/h4-7,12-13,20,23H,8-11H2,1-3H3;1H.
What are the key properties of N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride?
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride has a molecular weight of 477.96 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 141402553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).