5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide

C25H29FN4O2S2 — CID 66801489

IUPAC5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCCN2CCN(c3cccc4[nH]ccc34)CC2)sc2ccc(F)cc12
InChIInChI=1S/C25H29FN4O2S2/c1-18-21-17-19(26)7-8-24(21)33-25(18)34(31,32)28-10-2-3-12-29-13-15-30(16-14-29)23-6-4-5-22-20(23)9-11-27-22/h4-9,11,17,27-28H,2-3,10,12-16H2,1H3
InChIKeyFHRJXORSVKBMGZ-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.71
Rot. Bonds8

About 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 66801489) has the molecular formula C25H29FN4O2S2 and a molecular weight of 500.67 g/mol. Its IUPAC name is 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID66801489
Molecular FormulaC25H29FN4O2S2
Molecular Weight500.67 g/mol
Exact Mass500.17
IUPAC Name5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCCN2CCN(c3cccc4[nH]ccc34)CC2)sc2ccc(F)cc12
InChIInChI=1S/C25H29FN4O2S2/c1-18-21-17-19(26)7-8-24(21)33-25(18)34(31,32)28-10-2-3-12-29-13-15-30(16-14-29)23-6-4-5-22-20(23)9-11-27-22/h4-9,11,17,27-28H,2-3,10,12-16H2,1H3
InChIKeyFHRJXORSVKBMGZ-UHFFFAOYSA-N
XLogP4.71
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 66801489) is 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCCCCN2CCN(c3cccc4[nH]ccc34)CC2)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is FHRJXORSVKBMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S2/c1-18-21-17-19(26)7-8-24(21)33-25(18)34(31,32)28-10-2-3-12-29-13-15-30(16-14-29)23-6-4-5-22-20(23)9-11-27-22/h4-9,11,17,27-28H,2-3,10,12-16H2,1H3.
What are the key properties of 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 500.67 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).