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

C20H28ClN3O2S — CID 118711151

IUPACN-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNC2CCN(c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C20H27N3O2S.ClH/c1-16(22-26(2,24)25)18-10-8-17(9-11-18)14-21-19-12-13-23(15-19)20-6-4-3-5-7-20;/h3-11,16,19,21-22H,12-15H2,1-2H3;1H/t16-,19?;/m1./s1
InChIKeyZPGGQCIFVAJBTQ-HDOFKVMESA-N
MW409.98 g/mol
LogP3.09
Rot. Bonds7

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

N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 118711151) has the molecular formula C20H28ClN3O2S and a molecular weight of 409.98 g/mol. Its IUPAC name is N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
PubChem CID118711151
Molecular FormulaC20H28ClN3O2S
Molecular Weight409.98 g/mol
Exact Mass409.16
IUPAC NameN-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNC2CCN(c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C20H27N3O2S.ClH/c1-16(22-26(2,24)25)18-10-8-17(9-11-18)14-21-19-12-13-23(15-19)20-6-4-3-5-7-20;/h3-11,16,19,21-22H,12-15H2,1-2H3;1H/t16-,19?;/m1./s1
InChIKeyZPGGQCIFVAJBTQ-HDOFKVMESA-N
XLogP3.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

A-395N
CID 123132222
N-((3R,4R)-1-methyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11676790
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11711973
N-(4-{[(4-Phenyl-piperazin-2-ylmethyl)-amino]-methyl}-phenyl)-methanesulfonamide
CID 14998846
(4-Anilino-1,1-dioxidotetrahydro-3-thienyl)benzylamine
CID 2941432
(3S,4R)-1-benzyl-N,4-diphenylpyrrolidin-3-amine;hydrochloride
CID 71713046
N-[[1-[[2-(dimethylamino)phenyl]methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 71989095
N-((3R,4R)-4-(3''-(methylsulfonamido)biphenyl-4-yl)-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11504477
N-((3R,4R)-1-ethyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11525569
N-(4''-((3R,4R)-1-methyl-4-(1-methylethylsulfonamido)pyrrolidin-3-yl)biphenyl-3-yl)acetamide
CID 11633045
N-((3R,4R)-1-isopropyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11684405
(3R,4S)-1-benzyl-N,N-dimethyl-4-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrrolidin-3-amine
CID 123132214

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 118711151) is N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is C[C@@H](NS(C)(=O)=O)c1ccc(CNC2CCN(c3ccccc3)C2)cc1.Cl.
What is the InChIKey of N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is ZPGGQCIFVAJBTQ-HDOFKVMESA-N. The full InChI is InChI=1S/C20H27N3O2S.ClH/c1-16(22-26(2,24)25)18-10-8-17(9-11-18)14-21-19-12-13-23(15-19)20-6-4-3-5-7-20;/h3-11,16,19,21-22H,12-15H2,1-2H3;1H/t16-,19?;/m1./s1.
What are the key properties of N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 409.98 g/mol, XLogP of 3.09, 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-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 118711151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).