3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide

C18H26ClFN2O5S2 — CID 90590086

IUPAC3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H26ClFN2O5S2/c1-13(2)12-28(24,25)14-6-9-22(10-7-14)18(23)5-8-21-29(26,27)15-3-4-17(20)16(19)11-15/h3-4,11,13-14,21H,5-10,12H2,1-2H3
InChIKeyNELMWBWMAVMBNI-UHFFFAOYSA-N
MW469.00 g/mol
LogP2.21
Rot. Bonds8

About 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide

3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 90590086) has the molecular formula C18H26ClFN2O5S2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID90590086
Molecular FormulaC18H26ClFN2O5S2
Molecular Weight469.00 g/mol
Exact Mass468.10
IUPAC Name3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H26ClFN2O5S2/c1-13(2)12-28(24,25)14-6-9-22(10-7-14)18(23)5-8-21-29(26,27)15-3-4-17(20)16(19)11-15/h3-4,11,13-14,21H,5-10,12H2,1-2H3
InChIKeyNELMWBWMAVMBNI-UHFFFAOYSA-N
XLogP2.21
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90590085
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90589237
3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 90586381
3,4-difluoro-N-[3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 56551060
N-[3-(4-cyanopiperidin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 49063928
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
4-chloro-N-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 78838120
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121140727
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
N-[3-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 49071768

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 90590086) is 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide is CC(C)CS(=O)(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is NELMWBWMAVMBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O5S2/c1-13(2)12-28(24,25)14-6-9-22(10-7-14)18(23)5-8-21-29(26,27)15-3-4-17(20)16(19)11-15/h3-4,11,13-14,21H,5-10,12H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 469.00 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 90590086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).