(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide

C16H23F2N2O2S+ — CID 9248974

IUPAC(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
SMILESC[C@H]1C[NH+]([C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)C[C@H](C)O1
InChIInChI=1S/C16H22F2N2O2S/c1-10-8-20(9-11(2)22-10)12(3)15(21)19-13-4-6-14(7-5-13)23-16(17)18/h4-7,10-12,16H,8-9H2,1-3H3,(H,19,21)/p+1/t10-,11-,12-/m0/s1
InChIKeyOGARRBPZQUKFKQ-SRVKXCTJSA-O
MW345.44 g/mol
LogP2.02
Rot. Bonds5

About (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide (PubChem CID 9248974) has the molecular formula C16H23F2N2O2S+ and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
PubChem CID9248974
Molecular FormulaC16H23F2N2O2S+
Molecular Weight345.44 g/mol
Exact Mass345.14
IUPAC Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
SMILESC[C@H]1C[NH+]([C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)C[C@H](C)O1
InChIInChI=1S/C16H22F2N2O2S/c1-10-8-20(9-11(2)22-10)12(3)15(21)19-13-4-6-14(7-5-13)23-16(17)18/h4-7,10-12,16H,8-9H2,1-3H3,(H,19,21)/p+1/t10-,11-,12-/m0/s1
InChIKeyOGARRBPZQUKFKQ-SRVKXCTJSA-O
XLogP2.02
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 9430753
(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4-methoxyphenyl)propanamide
CID 9249004
(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356678
(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(3-fluorophenyl)propanamide
CID 9249008
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 8899041
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 8933608
(2S)-N-(5-chloro-2-methylphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9249124
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 47031736
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941101
N-[4-(difluoromethylsulfanyl)phenyl]-2-phenoxypropanamide
CID 43011433

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide?
The IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide (CID 9248974) is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide?
The canonical SMILES for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide is C[C@H]1C[NH+]([C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)C[C@H](C)O1.
What is the InChIKey of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide?
The InChIKey is OGARRBPZQUKFKQ-SRVKXCTJSA-O. The full InChI is InChI=1S/C16H22F2N2O2S/c1-10-8-20(9-11(2)22-10)12(3)15(21)19-13-4-6-14(7-5-13)23-16(17)18/h4-7,10-12,16H,8-9H2,1-3H3,(H,19,21)/p+1/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide?
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide has a molecular weight of 345.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide is sourced from PubChem (CID 9248974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).