2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C20H29Cl2N5O2S — CID 58561127

IUPAC2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCNCC2)cc1Cl
InChIInChI=1S/C20H29Cl2N5O2S/c1-14-19(15(2)25(3)24-14)26(4)30(28,29)20-17(21)12-16(13-18(20)22)6-5-9-27-10-7-23-8-11-27/h12-13,23H,5-11H2,1-4H3
InChIKeyYMLFRSAHQNBEFS-UHFFFAOYSA-N
MW474.46 g/mol
LogP3.01
Rot. Bonds7

About 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561127) has the molecular formula C20H29Cl2N5O2S and a molecular weight of 474.46 g/mol. Its IUPAC name is 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561127
Molecular FormulaC20H29Cl2N5O2S
Molecular Weight474.46 g/mol
Exact Mass473.14
IUPAC Name2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCNCC2)cc1Cl
InChIInChI=1S/C20H29Cl2N5O2S/c1-14-19(15(2)25(3)24-14)26(4)30(28,29)20-17(21)12-16(13-18(20)22)6-5-9-27-10-7-23-8-11-27/h12-13,23H,5-11H2,1-4H3
InChIKeyYMLFRSAHQNBEFS-UHFFFAOYSA-N
XLogP3.01
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561127) is 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCNCC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is YMLFRSAHQNBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N5O2S/c1-14-19(15(2)25(3)24-14)26(4)30(28,29)20-17(21)12-16(13-18(20)22)6-5-9-27-10-7-23-8-11-27/h12-13,23H,5-11H2,1-4H3.
What are the key properties of 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 474.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-methyl-4-(3-piperazin-1-ylpropyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).