4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide

C18H24ClFN4O4S — CID 176725553

IUPAC4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide
SMILESCc1ccc(F)c(C(C)[C@H](NS(=O)(=O)N2CCC(Cl)CC2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C18H24ClFN4O4S/c1-10-4-5-14(20)15(11(10)2)12(3)16(17-21-22-18(25)28-17)23-29(26,27)24-8-6-13(19)7-9-24/h4-5,12-13,16,23H,6-9H2,1-3H3,(H,22,25)/t12?,16-/m0/s1
InChIKeyYNCGCHSCBBINTC-INSVYWFGSA-N
MW446.93 g/mol
LogP2.50
Rot. Bonds6

About 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide

4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide (PubChem CID 176725553) has the molecular formula C18H24ClFN4O4S and a molecular weight of 446.93 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide
PubChem CID176725553
Molecular FormulaC18H24ClFN4O4S
Molecular Weight446.93 g/mol
Exact Mass446.12
IUPAC Name4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide
SMILESCc1ccc(F)c(C(C)[C@H](NS(=O)(=O)N2CCC(Cl)CC2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C18H24ClFN4O4S/c1-10-4-5-14(20)15(11(10)2)12(3)16(17-21-22-18(25)28-17)23-29(26,27)24-8-6-13(19)7-9-24/h4-5,12-13,16,23H,6-9H2,1-3H3,(H,22,25)/t12?,16-/m0/s1
InChIKeyYNCGCHSCBBINTC-INSVYWFGSA-N
XLogP2.50
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide with MolForge

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Related Compounds

N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 176725552
N-[(1S,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 167519350
1-[[(1S,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]piperidine-2-carboxylic acid
CID 167519349
1-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]piperidine-2-carboxylic acid
CID 167519386
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 138520677
2-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-methylimidazole-4-sulfonamide
CID 138520527
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide
CID 138520556
4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
CID 174219029
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide
CID 138520388
5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 138535888
5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-6-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)pyridine-2-sulfonamide
CID 138520605
5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide
CID 138520632

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide (CID 176725553) is 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide is Cc1ccc(F)c(C(C)[C@H](NS(=O)(=O)N2CCC(Cl)CC2)c2n[nH]c(=O)o2)c1C.
What is the InChIKey of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide?
The InChIKey is YNCGCHSCBBINTC-INSVYWFGSA-N. The full InChI is InChI=1S/C18H24ClFN4O4S/c1-10-4-5-14(20)15(11(10)2)12(3)16(17-21-22-18(25)28-17)23-29(26,27)24-8-6-13(19)7-9-24/h4-5,12-13,16,23H,6-9H2,1-3H3,(H,22,25)/t12?,16-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide?
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide has a molecular weight of 446.93 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide is sourced from PubChem (CID 176725553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).