N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C18H21FN4O2S — CID 20963879

IUPACN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C18H21FN4O2S/c1-13-18(14(2)22(3)21-13)26(24,25)20-11-17-8-5-9-23(17)12-15-6-4-7-16(19)10-15/h4-10,20H,11-12H2,1-3H3
InChIKeyDAIWMWPIAIBKSX-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.50
Rot. Bonds6

About N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 20963879) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID20963879
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C18H21FN4O2S/c1-13-18(14(2)22(3)21-13)26(24,25)20-11-17-8-5-9-23(17)12-15-6-4-7-16(19)10-15/h4-10,20H,11-12H2,1-3H3
InChIKeyDAIWMWPIAIBKSX-UHFFFAOYSA-N
XLogP2.50
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 20963879) is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCc1cccn1Cc1cccc(F)c1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is DAIWMWPIAIBKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-13-18(14(2)22(3)21-13)26(24,25)20-11-17-8-5-9-23(17)12-15-6-4-7-16(19)10-15/h4-10,20H,11-12H2,1-3H3.
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 376.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 20963879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).