4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol

C16H26N2O3S — CID 99640383

IUPAC4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol
SMILESC[C@@H](CCc1ccc(O)cc1)NC[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H26N2O3S/c1-13(3-4-14-5-7-16(19)8-6-14)17-11-15-9-10-18(12-15)22(2,20)21/h5-8,13,15,17,19H,3-4,9-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyYANLIXASJBMWNW-ZFWWWQNUSA-N
MW326.46 g/mol
LogP1.58
Rot. Bonds7

About 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol

4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol (PubChem CID 99640383) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol.

Molecular Properties

Compound Name4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol
PubChem CID99640383
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol
SMILESC[C@@H](CCc1ccc(O)cc1)NC[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H26N2O3S/c1-13(3-4-14-5-7-16(19)8-6-14)17-11-15-9-10-18(12-15)22(2,20)21/h5-8,13,15,17,19H,3-4,9-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyYANLIXASJBMWNW-ZFWWWQNUSA-N
XLogP1.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol?
The IUPAC name of 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol (CID 99640383) is 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol.
What is the SMILES notation for 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol?
The canonical SMILES for 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol is C[C@@H](CCc1ccc(O)cc1)NC[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol?
The InChIKey is YANLIXASJBMWNW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-13(3-4-14-5-7-16(19)8-6-14)17-11-15-9-10-18(12-15)22(2,20)21/h5-8,13,15,17,19H,3-4,9-12H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol?
4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol has a molecular weight of 326.46 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]butyl]phenol is sourced from PubChem (CID 99640383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).