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

C24H27FN4O3S2 — CID 66801018

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12
InChIInChI=1S/C24H27FN4O3S2/c1-17-20-16-18(25)8-9-22(20)33-24(17)34(30,31)26-10-4-5-11-28-12-14-29(15-13-28)23-19-6-2-3-7-21(19)32-27-23/h2-3,6-9,16,26H,4-5,10-15H2,1H3
InChIKeyRJBZCOQIWDMFST-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.37
Rot. Bonds8

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

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 66801018) has the molecular formula C24H27FN4O3S2 and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID66801018
Molecular FormulaC24H27FN4O3S2
Molecular Weight502.64 g/mol
Exact Mass502.15
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12
InChIInChI=1S/C24H27FN4O3S2/c1-17-20-16-18(25)8-9-22(20)33-24(17)34(30,31)26-10-4-5-11-28-12-14-29(15-13-28)23-19-6-2-3-7-21(19)32-27-23/h2-3,6-9,16,26H,4-5,10-15H2,1H3
InChIKeyRJBZCOQIWDMFST-UHFFFAOYSA-N
XLogP4.37
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.37
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-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (CID 66801018) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is RJBZCOQIWDMFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S2/c1-17-20-16-18(25)8-9-22(20)33-24(17)34(30,31)26-10-4-5-11-28-12-14-29(15-13-28)23-19-6-2-3-7-21(19)32-27-23/h2-3,6-9,16,26H,4-5,10-15H2,1H3.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 502.64 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).