N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

C23H25FN4O3S2 — CID 66800926

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12
InChIInChI=1S/C23H25FN4O3S2/c1-16-19-15-17(24)7-8-21(19)32-23(16)33(29,30)25-9-4-10-27-11-13-28(14-12-27)22-18-5-2-3-6-20(18)31-26-22/h2-3,5-8,15,25H,4,9-14H2,1H3
InChIKeyILLBBUJFUQIJOT-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.98
Rot. Bonds7

About N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 66800926) has the molecular formula C23H25FN4O3S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID66800926
Molecular FormulaC23H25FN4O3S2
Molecular Weight488.61 g/mol
Exact Mass488.14
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12
InChIInChI=1S/C23H25FN4O3S2/c1-16-19-15-17(24)7-8-21(19)32-23(16)33(29,30)25-9-4-10-27-11-13-28(14-12-27)22-18-5-2-3-6-20(18)31-26-22/h2-3,5-8,15,25H,4,9-14H2,1H3
InChIKeyILLBBUJFUQIJOT-UHFFFAOYSA-N
XLogP3.98
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (CID 66800926) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is ILLBBUJFUQIJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S2/c1-16-19-15-17(24)7-8-21(19)32-23(16)33(29,30)25-9-4-10-27-11-13-28(14-12-27)22-18-5-2-3-6-20(18)31-26-22/h2-3,5-8,15,25H,4,9-14H2,1H3.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 488.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66800926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).