2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C24H29Cl2N5O2S — CID 57393584

IUPAC2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C24H29Cl2N5O2S/c1-16-23(17(2)30(4)27-16)28-34(32,33)24-21(25)13-20(14-22(24)26)19-7-5-18(6-8-19)15-31-11-9-29(3)10-12-31/h5-8,13-14,28H,9-12,15H2,1-4H3
InChIKeyKKANRNIZSNJXFG-UHFFFAOYSA-N
MW522.50 g/mol
LogP4.56
Rot. Bonds6

About 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 57393584) has the molecular formula C24H29Cl2N5O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID57393584
Molecular FormulaC24H29Cl2N5O2S
Molecular Weight522.50 g/mol
Exact Mass521.14
IUPAC Name2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C24H29Cl2N5O2S/c1-16-23(17(2)30(4)27-16)28-34(32,33)24-21(25)13-20(14-22(24)26)19-7-5-18(6-8-19)15-31-11-9-29(3)10-12-31/h5-8,13-14,28H,9-12,15H2,1-4H3
InChIKeyKKANRNIZSNJXFG-UHFFFAOYSA-N
XLogP4.56
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 57393584) is 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccc(CN3CCN(C)CC3)cc2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is KKANRNIZSNJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O2S/c1-16-23(17(2)30(4)27-16)28-34(32,33)24-21(25)13-20(14-22(24)26)19-7-5-18(6-8-19)15-31-11-9-29(3)10-12-31/h5-8,13-14,28H,9-12,15H2,1-4H3.
What are the key properties of 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 522.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 57393584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).