3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide

C22H19BrClF2NO4S3 — CID 20781244

IUPAC3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1sccc1Br
InChIInChI=1S/C22H19BrClF2NO4S3/c23-19-9-12-32-21(19)34(30,31)27-16-7-10-22(11-8-16,18-13-15(25)3-6-20(18)26)33(28,29)17-4-1-14(24)2-5-17/h1-6,9,12-13,16,27H,7-8,10-11H2
InChIKeyKSZUUWARTLCILV-UHFFFAOYSA-N
MW610.95 g/mol
LogP6.03
Rot. Bonds6

About 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide

3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide (PubChem CID 20781244) has the molecular formula C22H19BrClF2NO4S3 and a molecular weight of 610.95 g/mol. Its IUPAC name is 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide
PubChem CID20781244
Molecular FormulaC22H19BrClF2NO4S3
Molecular Weight610.95 g/mol
Exact Mass608.93
IUPAC Name3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1sccc1Br
InChIInChI=1S/C22H19BrClF2NO4S3/c23-19-9-12-32-21(19)34(30,31)27-16-7-10-22(11-8-16,18-13-15(25)3-6-20(18)26)33(28,29)17-4-1-14(24)2-5-17/h1-6,9,12-13,16,27H,7-8,10-11H2
InChIKeyKSZUUWARTLCILV-UHFFFAOYSA-N
XLogP6.03
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.95
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]sulfamoyl]acetamide
CID 22485770
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)thiane
CID 59750738
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
CID 23590944
N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide
CID 20781255
N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]pyrrolidine-1-sulfonamide
CID 10053334
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
CID 69414787
methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
CID 59016468
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
CID 135617807
trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
CID 58770267
N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide
CID 21048994
N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide
CID 70321857
N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclobutylidene]-1,1,1-trifluoromethanesulfonamide
CID 143883254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide (CID 20781244) is 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide is O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide?
The InChIKey is KSZUUWARTLCILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClF2NO4S3/c23-19-9-12-32-21(19)34(30,31)27-16-7-10-22(11-8-16,18-13-15(25)3-6-20(18)26)33(28,29)17-4-1-14(24)2-5-17/h1-6,9,12-13,16,27H,7-8,10-11H2.
What are the key properties of 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide?
3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide has a molecular weight of 610.95 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide is sourced from PubChem (CID 20781244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).