3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide

C21H23Cl2N3O2S — CID 11155192

IUPAC3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccnn1-c1ccccc1
InChIInChI=1S/C21H23Cl2N3O2S/c1-3-15(4-2)21(20-12-13-24-26(20)16-8-6-5-7-9-16)25-29(27,28)17-10-11-18(22)19(23)14-17/h5-15,21,25H,3-4H2,1-2H3
InChIKeyIGMNYLUBBCSLBA-UHFFFAOYSA-N
MW452.41 g/mol
LogP5.63
Rot. Bonds8

About 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide

3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide (PubChem CID 11155192) has the molecular formula C21H23Cl2N3O2S and a molecular weight of 452.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide
PubChem CID11155192
Molecular FormulaC21H23Cl2N3O2S
Molecular Weight452.41 g/mol
Exact Mass451.09
IUPAC Name3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccnn1-c1ccccc1
InChIInChI=1S/C21H23Cl2N3O2S/c1-3-15(4-2)21(20-12-13-24-26(20)16-8-6-5-7-9-16)25-29(27,28)17-10-11-18(22)19(23)14-17/h5-15,21,25H,3-4H2,1-2H3
InChIKeyIGMNYLUBBCSLBA-UHFFFAOYSA-N
XLogP5.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide
CID 11327711
3,4-dichloro-N-(5-methyl-1-phenylpyrazol-3-yl)benzenesulfonamide
CID 3687695
3,4-dichloro-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 7038002
3,4-dichloro-N-(1-cyanopropyl)benzenesulfonamide
CID 61123449
3,4-dichloro-N-[phenyl(pyridin-4-yl)methyl]benzenesulfonamide
CID 112771130
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
3,4-dichloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103825631
2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55505479
3,4-dichloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502121
(3,4-dichlorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330203
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide (CID 11155192) is 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide is CCC(CC)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccnn1-c1ccccc1.
What is the InChIKey of 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide?
The InChIKey is IGMNYLUBBCSLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2S/c1-3-15(4-2)21(20-12-13-24-26(20)16-8-6-5-7-9-16)25-29(27,28)17-10-11-18(22)19(23)14-17/h5-15,21,25H,3-4H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide?
3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide has a molecular weight of 452.41 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 11155192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).