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

C26H34Cl2N4O2S — CID 58561101

IUPAC2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(CC(C)C)nn(C)c3C)c(Cl)c2)c1
InChIInChI=1S/C26H34Cl2N4O2S/c1-7-32(8-2)16-19-10-9-11-20(13-19)21-14-22(27)26(23(28)15-21)35(33,34)30-25-18(5)31(6)29-24(25)12-17(3)4/h9-11,13-15,17,30H,7-8,12,16H2,1-6H3
InChIKeyMTTYRLJXLWCQDU-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.54
Rot. Bonds10

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

2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 58561101) has the molecular formula C26H34Cl2N4O2S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID58561101
Molecular FormulaC26H34Cl2N4O2S
Molecular Weight537.56 g/mol
Exact Mass536.18
IUPAC Name2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(CC(C)C)nn(C)c3C)c(Cl)c2)c1
InChIInChI=1S/C26H34Cl2N4O2S/c1-7-32(8-2)16-19-10-9-11-20(13-19)21-14-22(27)26(23(28)15-21)35(33,34)30-25-18(5)31(6)29-24(25)12-17(3)4/h9-11,13-15,17,30H,7-8,12,16H2,1-6H3
InChIKeyMTTYRLJXLWCQDU-UHFFFAOYSA-N
XLogP6.54
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.54
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-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (CID 58561101) is 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is CCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(CC(C)C)nn(C)c3C)c(Cl)c2)c1.
What is the InChIKey of 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is MTTYRLJXLWCQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O2S/c1-7-32(8-2)16-19-10-9-11-20(13-19)21-14-22(27)26(23(28)15-21)35(33,34)30-25-18(5)31(6)29-24(25)12-17(3)4/h9-11,13-15,17,30H,7-8,12,16H2,1-6H3.
What are the key properties of 2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
2,6-dichloro-4-[3-(diethylaminomethyl)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 537.56 g/mol, XLogP of 6.54, 10 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-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 58561101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).