1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide

C20H28FN3O3S — CID 46972466

IUPAC1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide
SMILESCCCCn1cc(S(=O)(=O)NCC2(c3ccccc3F)CCOCC2)c(C)n1
InChIInChI=1S/C20H28FN3O3S/c1-3-4-11-24-14-19(16(2)23-24)28(25,26)22-15-20(9-12-27-13-10-20)17-7-5-6-8-18(17)21/h5-8,14,22H,3-4,9-13,15H2,1-2H3
InChIKeyNZGHSMXUFAKQGI-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.16
Rot. Bonds8

About 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide

1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide (PubChem CID 46972466) has the molecular formula C20H28FN3O3S and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide
PubChem CID46972466
Molecular FormulaC20H28FN3O3S
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide
SMILESCCCCn1cc(S(=O)(=O)NCC2(c3ccccc3F)CCOCC2)c(C)n1
InChIInChI=1S/C20H28FN3O3S/c1-3-4-11-24-14-19(16(2)23-24)28(25,26)22-15-20(9-12-27-13-10-20)17-7-5-6-8-18(17)21/h5-8,14,22H,3-4,9-13,15H2,1-2H3
InChIKeyNZGHSMXUFAKQGI-UHFFFAOYSA-N
XLogP3.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide?
The IUPAC name of 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide (CID 46972466) is 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide?
The canonical SMILES for 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide is CCCCn1cc(S(=O)(=O)NCC2(c3ccccc3F)CCOCC2)c(C)n1.
What is the InChIKey of 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide?
The InChIKey is NZGHSMXUFAKQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3S/c1-3-4-11-24-14-19(16(2)23-24)28(25,26)22-15-20(9-12-27-13-10-20)17-7-5-6-8-18(17)21/h5-8,14,22H,3-4,9-13,15H2,1-2H3.
What are the key properties of 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide?
1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide has a molecular weight of 409.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-3-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 46972466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).