4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide

C16H22ClN3O2S — CID 22204120

IUPAC4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCCn1ncc(CN(C)S(=O)(=O)c2cc(C)c(Cl)cc2C)c1C
InChIInChI=1S/C16H22ClN3O2S/c1-6-20-13(4)14(9-18-20)10-19(5)23(21,22)16-8-11(2)15(17)7-12(16)3/h7-9H,6,10H2,1-5H3
InChIKeyMZFPOMVNMKMNPE-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.30
Rot. Bonds5

About 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide

4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide (PubChem CID 22204120) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide
PubChem CID22204120
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCCn1ncc(CN(C)S(=O)(=O)c2cc(C)c(Cl)cc2C)c1C
InChIInChI=1S/C16H22ClN3O2S/c1-6-20-13(4)14(9-18-20)10-19(5)23(21,22)16-8-11(2)15(17)7-12(16)3/h7-9H,6,10H2,1-5H3
InChIKeyMZFPOMVNMKMNPE-UHFFFAOYSA-N
XLogP3.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide (CID 22204120) is 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide is CCn1ncc(CN(C)S(=O)(=O)c2cc(C)c(Cl)cc2C)c1C.
What is the InChIKey of 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide?
The InChIKey is MZFPOMVNMKMNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-6-20-13(4)14(9-18-20)10-19(5)23(21,22)16-8-11(2)15(17)7-12(16)3/h7-9H,6,10H2,1-5H3.
What are the key properties of 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide?
4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide has a molecular weight of 355.89 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 22204120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).