5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide

C22H27BrFN3O3S2 — CID 4525456

IUPAC5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27BrFN3O3S2/c23-20-9-10-21(31-20)32(29,30)25-15-16-1-3-17(4-2-16)22(28)27-13-11-26(12-14-27)19-7-5-18(24)6-8-19/h5-10,16-17,25H,1-4,11-15H2
InChIKeyBUKXMVSENSTBII-UHFFFAOYSA-N
MW544.51 g/mol
LogP4.08
Rot. Bonds6

About 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide

5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide (PubChem CID 4525456) has the molecular formula C22H27BrFN3O3S2 and a molecular weight of 544.51 g/mol. Its IUPAC name is 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide
PubChem CID4525456
Molecular FormulaC22H27BrFN3O3S2
Molecular Weight544.51 g/mol
Exact Mass543.07
IUPAC Name5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27BrFN3O3S2/c23-20-9-10-21(31-20)32(29,30)25-15-16-1-3-17(4-2-16)22(28)27-13-11-26(12-14-27)19-7-5-18(24)6-8-19/h5-10,16-17,25H,1-4,11-15H2
InChIKeyBUKXMVSENSTBII-UHFFFAOYSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-1-(thien-2-ylsulfonyl)piperidine-4-carboxamide
CID 3238380
N-[[4-[[4-(4-fluorophenyl)-1-piperazinyl]-oxomethyl]cyclohexyl]methyl]-2-thiophenesulfonamide
CID 3640175
1-{1-[(5-Bromothiophen-2-YL)sulfonyl]piperidine-3-carbonyl}-4-(4-fluorophenyl)piperazine
CID 4530502
N-[[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide
CID 15999174
5-bromo-N-{2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}thiophene-2-sulfonamide
CID 3239931
5-bromo-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
CID 3241003
1-{1-[(5-Bromothiophen-2-yl)sulfonyl]piperidine-4-carbonyl}-4-phenylpiperazine
CID 3640171
[1-(5-Bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3640176
N-(4-Bromo-3-methylphenyl)-4-[(5-bromothiophene-2-sulfonamido)methyl]cyclohexane-1-carboxamide
CID 15989658
5-Bromo-N-({4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl}methyl)thiophene-2-sulfonamide
CID 15989660
4-[(5-Bromothiophene-2-sulfonamido)methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide
CID 15989699
1-[(5-bromothiophen-2-yl)sulfonyl]-N-[4-(propan-2-yl)phenyl]piperidine-4-carboxamide
CID 15989573

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide (CID 4525456) is 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide is O=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The InChIKey is BUKXMVSENSTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN3O3S2/c23-20-9-10-21(31-20)32(29,30)25-15-16-1-3-17(4-2-16)22(28)27-13-11-26(12-14-27)19-7-5-18(24)6-8-19/h5-10,16-17,25H,1-4,11-15H2.
What are the key properties of 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide has a molecular weight of 544.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4525456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).