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

C23H28Cl2N4O2S — CID 54669606

IUPAC2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c1
InChIInChI=1S/C23H28Cl2N4O2S/c1-6-29(7-2)14-17-9-8-10-18(11-17)19-12-20(24)23(21(25)13-19)32(30,31)27-22-15(3)26-28(5)16(22)4/h8-13,27H,6-7,14H2,1-5H3
InChIKeyAGAPYTXFHCVDOQ-UHFFFAOYSA-N
MW495.48 g/mol
LogP5.65
Rot. Bonds8

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

2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 54669606) has the molecular formula C23H28Cl2N4O2S and a molecular weight of 495.48 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID54669606
Molecular FormulaC23H28Cl2N4O2S
Molecular Weight495.48 g/mol
Exact Mass494.13
IUPAC Name2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c1
InChIInChI=1S/C23H28Cl2N4O2S/c1-6-29(7-2)14-17-9-8-10-18(11-17)19-12-20(24)23(21(25)13-19)32(30,31)27-22-15(3)26-28(5)16(22)4/h8-13,27H,6-7,14H2,1-5H3
InChIKeyAGAPYTXFHCVDOQ-UHFFFAOYSA-N
XLogP5.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 54669606) is 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is CCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c1.
What is the InChIKey of 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is AGAPYTXFHCVDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2S/c1-6-29(7-2)14-17-9-8-10-18(11-17)19-12-20(24)23(21(25)13-19)32(30,31)27-22-15(3)26-28(5)16(22)4/h8-13,27H,6-7,14H2,1-5H3.
What are the key properties of 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 495.48 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 54669606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).