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

C14H16ClN3O3S — CID 2988185

IUPAC4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide
SMILESCc1cc(C)n(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN3O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-22(20,21)13-5-3-12(15)4-6-13/h3-6,9,16H,7-8H2,1-2H3
InChIKeyQKVSREHVFLHXAE-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.16
Rot. Bonds5

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

4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide (PubChem CID 2988185) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide
PubChem CID2988185
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide
SMILESCc1cc(C)n(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN3O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-22(20,21)13-5-3-12(15)4-6-13/h3-6,9,16H,7-8H2,1-2H3
InChIKeyQKVSREHVFLHXAE-UHFFFAOYSA-N
XLogP2.16
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide (CID 2988185) is 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide is Cc1cc(C)n(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide?
The InChIKey is QKVSREHVFLHXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-22(20,21)13-5-3-12(15)4-6-13/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide?
4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide has a molecular weight of 341.82 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 2988185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).