N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide

C21H24F2N2O3S — CID 137462211

IUPACN-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H24F2N2O3S/c1-29(27,28)24-18-11-6-12-25(21(26)20(22)23)19(18)14-15-7-5-10-17(13-15)16-8-3-2-4-9-16/h2-5,7-10,13,18-20,24H,6,11-12,14H2,1H3/t18-,19-/m0/s1
InChIKeyRHADRDKVSWEXIP-OALUTQOASA-N
MW422.50 g/mol
LogP3.07
Rot. Bonds6

About N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide

N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide (PubChem CID 137462211) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
PubChem CID137462211
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC NameN-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H24F2N2O3S/c1-29(27,28)24-18-11-6-12-25(21(26)20(22)23)19(18)14-15-7-5-10-17(13-15)16-8-3-2-4-9-16/h2-5,7-10,13,18-20,24H,6,11-12,14H2,1H3/t18-,19-/m0/s1
InChIKeyRHADRDKVSWEXIP-OALUTQOASA-N
XLogP3.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462199
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539
N-[1-butanoyl-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 147041468
2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461277
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
2,2,2-trifluoroethyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461560
cyclopropylmethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461385
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911
cyclohexyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460644
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide (CID 137462211) is N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is RHADRDKVSWEXIP-OALUTQOASA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-29(27,28)24-18-11-6-12-25(21(26)20(22)23)19(18)14-15-7-5-10-17(13-15)16-8-3-2-4-9-16/h2-5,7-10,13,18-20,24H,6,11-12,14H2,1H3/t18-,19-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide?
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 422.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137462211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).