N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

C20H27ClN2O3S — CID 118417096

IUPACN-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNC2COC(c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C20H26N2O3S.ClH/c1-15(22-26(2,23)24)17-10-8-16(9-11-17)13-21-19-12-20(25-14-19)18-6-4-3-5-7-18;/h3-11,15,19-22H,12-14H2,1-2H3;1H/t15-,19?,20?;/m1./s1
InChIKeyQDHSLCGFRQXZKP-GEXSHRNFSA-N
MW410.97 g/mol
LogP3.34
Rot. Bonds7

About N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 118417096) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
PubChem CID118417096
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC NameN-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNC2COC(c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C20H26N2O3S.ClH/c1-15(22-26(2,23)24)17-10-8-16(9-11-17)13-21-19-12-20(25-14-19)18-6-4-3-5-7-18;/h3-11,15,19-22H,12-14H2,1-2H3;1H/t15-,19?,20?;/m1./s1
InChIKeyQDHSLCGFRQXZKP-GEXSHRNFSA-N
XLogP3.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417109
N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride
CID 140692403
methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride
CID 170166125
N-[(1R)-1-[4-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide
CID 90142378
methyl 4-(benzylamino)oxolane-2-carboxylate
CID 170166126
bis(2-phenyloxirane);2-phenylpropan-1-ol
CID 161299790
(3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine
CID 52951980
(3S,6R)-6-benzhydryl-N-[(4-fluorophenyl)methyl]oxan-3-amine
CID 66632050
N-[(1R)-1-[4-[1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 162313172
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 4723387
benzyl N-[3-[(4-propan-2-ylphenyl)methylamino]cyclobutyl]carbamate
CID 103393345
N-[1-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
CID 123168932

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 118417096) is N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is C[C@@H](NS(C)(=O)=O)c1ccc(CNC2COC(c3ccccc3)C2)cc1.Cl.
What is the InChIKey of N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is QDHSLCGFRQXZKP-GEXSHRNFSA-N. The full InChI is InChI=1S/C20H26N2O3S.ClH/c1-15(22-26(2,23)24)17-10-8-16(9-11-17)13-21-19-12-20(25-14-19)18-6-4-3-5-7-18;/h3-11,15,19-22H,12-14H2,1-2H3;1H/t15-,19?,20?;/m1./s1.
What are the key properties of N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 410.97 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 118417096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).