3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide

C18H20ClFN2O4S2 — CID 60532990

IUPAC3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C18H20ClFN2O4S2/c1-13-8-9-14(28(25,26)22-10-3-2-4-11-22)12-16(13)21-27(23,24)17-7-5-6-15(19)18(17)20/h5-9,12,21H,2-4,10-11H2,1H3
InChIKeySAMZKPZEPFIZCR-UHFFFAOYSA-N
MW446.95 g/mol
LogP3.76
Rot. Bonds5

About 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide

3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 60532990) has the molecular formula C18H20ClFN2O4S2 and a molecular weight of 446.95 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID60532990
Molecular FormulaC18H20ClFN2O4S2
Molecular Weight446.95 g/mol
Exact Mass446.05
IUPAC Name3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C18H20ClFN2O4S2/c1-13-8-9-14(28(25,26)22-10-3-2-4-11-22)12-16(13)21-27(23,24)17-7-5-6-15(19)18(17)20/h5-9,12,21H,2-4,10-11H2,1H3
InChIKeySAMZKPZEPFIZCR-UHFFFAOYSA-N
XLogP3.76
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide
CID 60532477
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
2-(2,6-difluoroanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 78821635
4-(2-methoxyethoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 30867520
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 100691399
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43882515
2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7695778
1-(2-chlorophenyl)sulfonyl-4-(3-fluoro-4-methylphenyl)sulfonylpiperazine
CID 39622444
N-(5-amino-2-methylphenyl)-2,3-dichlorobenzenesulfonamide
CID 43605236
N-(2-methyl-5-sulfamoylphenyl)piperidine-1-sulfonamide
CID 61132651
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
2-(2,3-dimethylanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080862

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 60532990) is 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is SAMZKPZEPFIZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4S2/c1-13-8-9-14(28(25,26)22-10-3-2-4-11-22)12-16(13)21-27(23,24)17-7-5-6-15(19)18(17)20/h5-9,12,21H,2-4,10-11H2,1H3.
What are the key properties of 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 446.95 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 60532990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).