N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

C20H22ClFN2O3S2 — CID 34346590

IUPACN-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN2O3S2/c21-15-1-5-18(6-2-15)28-14-11-20(25)24-12-9-17(10-13-24)23-29(26,27)19-7-3-16(22)4-8-19/h1-8,17,23H,9-14H2
InChIKeyCLLIOEAIMSZUNU-UHFFFAOYSA-N
MW456.99 g/mol
LogP3.93
Rot. Bonds7

About N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 34346590) has the molecular formula C20H22ClFN2O3S2 and a molecular weight of 456.99 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
PubChem CID34346590
Molecular FormulaC20H22ClFN2O3S2
Molecular Weight456.99 g/mol
Exact Mass456.07
IUPAC NameN-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN2O3S2/c21-15-1-5-18(6-2-15)28-14-11-20(25)24-12-9-17(10-13-24)23-29(26,27)19-7-3-16(22)4-8-19/h1-8,17,23H,9-14H2
InChIKeyCLLIOEAIMSZUNU-UHFFFAOYSA-N
XLogP3.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(4-chlorophenyl)sulfanylacetyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34339552
N-[1-(4-aminobutanoyl)piperidin-4-yl]-4-fluorobenzenesulfonamide;hydrochloride
CID 119294498
5-[4-[(4-chlorophenyl)sulfonylamino]piperidin-1-yl]-5-oxopentanoic acid
CID 139613468
4-chloro-N-(1-pentanoylpiperidin-4-yl)benzenesulfonamide
CID 108566133
4-chloro-N-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 50823741
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108566573
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 60511421
4-chloro-N-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 50823468
N-[1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 55484464
4-fluoro-N-[1-(2-pyrrolidin-2-ylacetyl)piperidin-4-yl]benzenesulfonamide
CID 119732715
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (CID 34346590) is N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is O=C(CCSc1ccc(Cl)cc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is CLLIOEAIMSZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S2/c21-15-1-5-18(6-2-15)28-14-11-20(25)24-12-9-17(10-13-24)23-29(26,27)19-7-3-16(22)4-8-19/h1-8,17,23H,9-14H2.
What are the key properties of N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide has a molecular weight of 456.99 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 34346590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).