5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide

C26H23FN4O4S2 — CID 134404511

IUPAC5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)cc2)sc2ccc(F)cc12
InChIInChI=1S/C26H23FN4O4S2/c1-17-21-16-19(27)7-10-23(21)36-26(17)37(34,35)29-20-8-5-18(6-9-20)24(32)30-12-14-31(15-13-30)25(33)22-4-2-3-11-28-22/h2-11,16,29H,12-15H2,1H3
InChIKeyAUAFGPHAWQTXNJ-UHFFFAOYSA-N
MW538.63 g/mol
LogP4.14
Rot. Bonds5

About 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide

5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 134404511) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide
PubChem CID134404511
Molecular FormulaC26H23FN4O4S2
Molecular Weight538.63 g/mol
Exact Mass538.11
IUPAC Name5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)cc2)sc2ccc(F)cc12
InChIInChI=1S/C26H23FN4O4S2/c1-17-21-16-19(27)7-10-23(21)36-26(17)37(34,35)29-20-8-5-18(6-9-20)24(32)30-12-14-31(15-13-30)25(33)22-4-2-3-11-28-22/h2-11,16,29H,12-15H2,1H3
InChIKeyAUAFGPHAWQTXNJ-UHFFFAOYSA-N
XLogP4.14
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide (CID 134404511) is 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)cc2)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is AUAFGPHAWQTXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c1-17-21-16-19(27)7-10-23(21)36-26(17)37(34,35)29-20-8-5-18(6-9-20)24(32)30-12-14-31(15-13-30)25(33)22-4-2-3-11-28-22/h2-11,16,29H,12-15H2,1H3.
What are the key properties of 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide?
5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 538.63 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 134404511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).