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

C20H29FN4O4S — CID 167519350

IUPACN-[(1S,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,5-dimethylpiperidine-1-sulfonamide
SMILESCc1ccc(F)c([C@H](C)[C@H](NS(=O)(=O)N2CC(C)CC(C)C2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C20H29FN4O4S/c1-11-8-12(2)10-25(9-11)30(27,28)24-18(19-22-23-20(26)29-19)15(5)17-14(4)13(3)6-7-16(17)21/h6-7,11-12,15,18,24H,8-10H2,1-5H3,(H,23,26)/t11?,12?,15-,18-/m0/s1
InChIKeyAPLAISXDIUMJKD-XDUNDIGWSA-N
MW440.54 g/mol
LogP2.78
Rot. Bonds6

About 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

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 (PubChem CID 167519350) has the molecular formula C20H29FN4O4S and a molecular weight of 440.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1S,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,5-dimethylpiperidine-1-sulfonamide
PubChem CID167519350
Molecular FormulaC20H29FN4O4S
Molecular Weight440.54 g/mol
Exact Mass440.19
IUPAC NameN-[(1S,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,5-dimethylpiperidine-1-sulfonamide
SMILESCc1ccc(F)c([C@H](C)[C@H](NS(=O)(=O)N2CC(C)CC(C)C2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C20H29FN4O4S/c1-11-8-12(2)10-25(9-11)30(27,28)24-18(19-22-23-20(26)29-19)15(5)17-14(4)13(3)6-7-16(17)21/h6-7,11-12,15,18,24H,8-10H2,1-5H3,(H,23,26)/t11?,12?,15-,18-/m0/s1
InChIKeyAPLAISXDIUMJKD-XDUNDIGWSA-N
XLogP2.78
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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
6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide
CID 167519329
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
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]-2H-benzotriazole-5-sulfonamide
CID 138520556
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]-1-oxo-3H-2-benzofuran-4-sulfonamide
CID 138520388
4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
CID 174219029
3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
CID 138520692
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
tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate
CID 167519268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(F)c([C@H](C)[C@H](NS(=O)(=O)N2CC(C)CC(C)C2)c2n[nH]c(=O)o2)c1C.
What is the InChIKey of 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?
The InChIKey is APLAISXDIUMJKD-XDUNDIGWSA-N. The full InChI is InChI=1S/C20H29FN4O4S/c1-11-8-12(2)10-25(9-11)30(27,28)24-18(19-22-23-20(26)29-19)15(5)17-14(4)13(3)6-7-16(17)21/h6-7,11-12,15,18,24H,8-10H2,1-5H3,(H,23,26)/t11?,12?,15-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167519350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).