N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C18H27N3O2S — CID 22209576

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCCn1cc(CNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)n1
InChIInChI=1S/C18H27N3O2S/c1-8-21-10-17(16(7)20-21)9-19-24(22,23)18-14(5)12(3)11(2)13(4)15(18)6/h10,19H,8-9H2,1-7H3
InChIKeyKVESNADBSZUJPB-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.23
Rot. Bonds5

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 22209576) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID22209576
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCCn1cc(CNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)n1
InChIInChI=1S/C18H27N3O2S/c1-8-21-10-17(16(7)20-21)9-19-24(22,23)18-14(5)12(3)11(2)13(4)15(18)6/h10,19H,8-9H2,1-7H3
InChIKeyKVESNADBSZUJPB-UHFFFAOYSA-N
XLogP3.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 22209576) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is CCn1cc(CNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is KVESNADBSZUJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-8-21-10-17(16(7)20-21)9-19-24(22,23)18-14(5)12(3)11(2)13(4)15(18)6/h10,19H,8-9H2,1-7H3.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 349.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 22209576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).