4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide

C26H23BrFN3O3S2 — CID 17246869

IUPAC4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2sc(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H23BrFN3O3S2/c1-29(36(33,34)21-9-6-19(27)7-10-21)20-8-11-24-18(16-20)17-25(35-24)26(32)31-14-12-30(13-15-31)23-5-3-2-4-22(23)28/h2-11,16-17H,12-15H2,1H3
InChIKeyDRBLMBMHVQDASB-UHFFFAOYSA-N
MW588.52 g/mol
LogP5.59
Rot. Bonds5

About 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide

4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide (PubChem CID 17246869) has the molecular formula C26H23BrFN3O3S2 and a molecular weight of 588.52 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
PubChem CID17246869
Molecular FormulaC26H23BrFN3O3S2
Molecular Weight588.52 g/mol
Exact Mass587.03
IUPAC Name4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2sc(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H23BrFN3O3S2/c1-29(36(33,34)21-9-6-19(27)7-10-21)20-8-11-24-18(16-20)17-25(35-24)26(32)31-14-12-30(13-15-31)23-5-3-2-4-22(23)28/h2-11,16-17H,12-15H2,1H3
InChIKeyDRBLMBMHVQDASB-UHFFFAOYSA-N
XLogP5.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 17246864
3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
CID 99938762
5-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 124537222
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246826
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
CID 17246793
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 17246801
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 2972000
N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 100768024
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246816
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246880
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide (CID 17246869) is 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide is CN(c1ccc2sc(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is DRBLMBMHVQDASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN3O3S2/c1-29(36(33,34)21-9-6-19(27)7-10-21)20-8-11-24-18(16-20)17-25(35-24)26(32)31-14-12-30(13-15-31)23-5-3-2-4-22(23)28/h2-11,16-17H,12-15H2,1H3.
What are the key properties of 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide?
4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 588.52 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 17246869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).