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

C22H27BrClN3O3S2 — CID 15989660

IUPAC5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H27BrClN3O3S2/c23-20-9-10-21(31-20)32(29,30)25-15-16-5-7-17(8-6-16)22(28)27-13-11-26(12-14-27)19-4-2-1-3-18(19)24/h1-4,9-10,16-17,25H,5-8,11-15H2
InChIKeyBLXBIBPZDKPIHU-UHFFFAOYSA-N
MW560.97 g/mol
LogP4.60
Rot. Bonds6

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

5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide (PubChem CID 15989660) has the molecular formula C22H27BrClN3O3S2 and a molecular weight of 560.97 g/mol. Its IUPAC name is 5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide
PubChem CID15989660
Molecular FormulaC22H27BrClN3O3S2
Molecular Weight560.97 g/mol
Exact Mass559.04
IUPAC Name5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H27BrClN3O3S2/c23-20-9-10-21(31-20)32(29,30)25-15-16-5-7-17(8-6-16)22(28)27-13-11-26(12-14-27)19-4-2-1-3-18(19)24/h1-4,9-10,16-17,25H,5-8,11-15H2
InChIKeyBLXBIBPZDKPIHU-UHFFFAOYSA-N
XLogP4.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.97
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide (CID 15989660) is 5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide is O=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The InChIKey is BLXBIBPZDKPIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClN3O3S2/c23-20-9-10-21(31-20)32(29,30)25-15-16-5-7-17(8-6-16)22(28)27-13-11-26(12-14-27)19-4-2-1-3-18(19)24/h1-4,9-10,16-17,25H,5-8,11-15H2.
What are the key properties of 5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
5-bromo-N-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide has a molecular weight of 560.97 g/mol, XLogP of 4.60, 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-(2-chlorophenyl)piperazine-1-carbonyl]cyclohexyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 15989660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).