4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide

C14H18N4O3S — CID 86278564

IUPAC4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide
SMILESCc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21)
InChIKeySQGUOOCGLKRFBU-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.29
Rot. Bonds5

About 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide

4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide (PubChem CID 86278564) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide
PubChem CID86278564
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide
SMILESCc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21)
InChIKeySQGUOOCGLKRFBU-UHFFFAOYSA-N
XLogP1.29
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide (CID 86278564) is 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide is Cc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide?
The InChIKey is SQGUOOCGLKRFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21).
What are the key properties of 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide?
4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide has a molecular weight of 322.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]amino]benzenesulfonamide is sourced from PubChem (CID 86278564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).