N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide

C16H26FN3O2S — CID 11681699

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)Cc1ccccc1F
InChIInChI=1S/C16H26FN3O2S/c1-23(21,22)19-12-15-6-4-9-20(15)10-8-14(18)11-13-5-2-3-7-16(13)17/h2-3,5,7,14-15,19H,4,6,8-12,18H2,1H3/t14-,15-/m0/s1
InChIKeyVVONBHKWFKUVOS-GJZGRUSLSA-N
MW343.47 g/mol
LogP1.10
Rot. Bonds8

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 11681699) has the molecular formula C16H26FN3O2S and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID11681699
Molecular FormulaC16H26FN3O2S
Molecular Weight343.47 g/mol
Exact Mass343.17
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)Cc1ccccc1F
InChIInChI=1S/C16H26FN3O2S/c1-23(21,22)19-12-15-6-4-9-20(15)10-8-14(18)11-13-5-2-3-7-16(13)17/h2-3,5,7,14-15,19H,4,6,8-12,18H2,1H3/t14-,15-/m0/s1
InChIKeyVVONBHKWFKUVOS-GJZGRUSLSA-N
XLogP1.10
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide (CID 11681699) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CCCN1CC[C@H](N)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is VVONBHKWFKUVOS-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H26FN3O2S/c1-23(21,22)19-12-15-6-4-9-20(15)10-8-14(18)11-13-5-2-3-7-16(13)17/h2-3,5,7,14-15,19H,4,6,8-12,18H2,1H3/t14-,15-/m0/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 343.47 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butyl]pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 11681699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).