N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide

C23H28FN3O2S2 — CID 25062338

IUPACN-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide
SMILESCCCCN(c1ccc(N2CCNCC2)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C23H28FN3O2S2/c1-3-4-13-27(20-8-6-19(7-9-20)26-14-11-25-12-15-26)31(28,29)23-17(2)21-16-18(24)5-10-22(21)30-23/h5-10,16,25H,3-4,11-15H2,1-2H3
InChIKeyAGYQDHHCYLPRQY-UHFFFAOYSA-N
MW461.63 g/mol
LogP4.75
Rot. Bonds7

About N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide

N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide (PubChem CID 25062338) has the molecular formula C23H28FN3O2S2 and a molecular weight of 461.63 g/mol. Its IUPAC name is N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide
PubChem CID25062338
Molecular FormulaC23H28FN3O2S2
Molecular Weight461.63 g/mol
Exact Mass461.16
IUPAC NameN-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide
SMILESCCCCN(c1ccc(N2CCNCC2)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C23H28FN3O2S2/c1-3-4-13-27(20-8-6-19(7-9-20)26-14-11-25-12-15-26)31(28,29)23-17(2)21-16-18(24)5-10-22(21)30-23/h5-10,16,25H,3-4,11-15H2,1-2H3
InChIKeyAGYQDHHCYLPRQY-UHFFFAOYSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(Benzenesulfonyl)-1-benzothiophen-7-yl]piperazine
CID 10178788
4-methyl-N-(1-(4-phenylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide
CID 9550484
N-[3-(aminomethyl)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 155568250
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide
CID 11518242
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide
CID 11655608
4-amino-N-(1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 57920372
N-(1-benzothiophen-2-yl)-4-(methanesulfonamido)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 57920503
N-(1-benzothiophen-2-yl)-N-(2-cyclopropylethyl)-4-(methylamino)benzenesulfonamide
CID 57920523
N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzenesulfonamide
CID 66907434
N-(1-benzothiophen-2-yl)-N-butyl-4-(dimethylamino)benzenesulfonamide
CID 66907536
N-(3-methyl-1-benzothiophen-2-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 66907634
4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 66907678

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide (CID 25062338) is N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide is CCCCN(c1ccc(N2CCNCC2)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is AGYQDHHCYLPRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S2/c1-3-4-13-27(20-8-6-19(7-9-20)26-14-11-25-12-15-26)31(28,29)23-17(2)21-16-18(24)5-10-22(21)30-23/h5-10,16,25H,3-4,11-15H2,1-2H3.
What are the key properties of N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide?
N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 461.63 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-fluoro-3-methyl-N-(4-piperazin-1-ylphenyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 25062338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).