N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide

C16H22BrFN2O4S — CID 137461446

IUPACN-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(Br)c1
InChIInChI=1S/C16H22BrFN2O4S/c1-16(2,22)15(21)20-7-6-13(19-25(23,24)10-18)14(20)9-11-4-3-5-12(17)8-11/h3-5,8,13-14,19,22H,6-7,9-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyYPVDWOCGJQTWEO-KBPBESRZSA-N
MW437.33 g/mol
LogP1.58
Rot. Bonds6

About N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide

N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide (PubChem CID 137461446) has the molecular formula C16H22BrFN2O4S and a molecular weight of 437.33 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide
PubChem CID137461446
Molecular FormulaC16H22BrFN2O4S
Molecular Weight437.33 g/mol
Exact Mass436.05
IUPAC NameN-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(Br)c1
InChIInChI=1S/C16H22BrFN2O4S/c1-16(2,22)15(21)20-7-6-13(19-25(23,24)10-18)14(20)9-11-4-3-5-12(17)8-11/h3-5,8,13-14,19,22H,6-7,9-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyYPVDWOCGJQTWEO-KBPBESRZSA-N
XLogP1.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide (CID 137461446) is N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide is CC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(Br)c1.
What is the InChIKey of N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The InChIKey is YPVDWOCGJQTWEO-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22BrFN2O4S/c1-16(2,22)15(21)20-7-6-13(19-25(23,24)10-18)14(20)9-11-4-3-5-12(17)8-11/h3-5,8,13-14,19,22H,6-7,9-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide has a molecular weight of 437.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide is sourced from PubChem (CID 137461446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).