2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

C26H31N3O3S — CID 163231716

IUPAC2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCc1ccc(NC[C@@H]2CCCN2S(C)(=O)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C26H31N3O3S/c1-18-13-14-21(27-17-22-10-7-15-29(22)33(3,31)32)16-25(18)26(30)28-19(2)23-12-6-9-20-8-4-5-11-24(20)23/h4-6,8-9,11-14,16,19,22,27H,7,10,15,17H2,1-3H3,(H,28,30)/t19-,22+/m1/s1
InChIKeyHDMLFXOUULTEGZ-KNQAVFIVSA-N
MW465.62 g/mol
LogP4.48
Rot. Bonds7

About 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (PubChem CID 163231716) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
PubChem CID163231716
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESCc1ccc(NC[C@@H]2CCCN2S(C)(=O)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C26H31N3O3S/c1-18-13-14-21(27-17-22-10-7-15-29(22)33(3,31)32)16-25(18)26(30)28-19(2)23-12-6-9-20-8-4-5-11-24(20)23/h4-6,8-9,11-14,16,19,22,27H,7,10,15,17H2,1-3H3,(H,28,30)/t19-,22+/m1/s1
InChIKeyHDMLFXOUULTEGZ-KNQAVFIVSA-N
XLogP4.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 175710910
2-methyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231465
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[[(2S)-pyrrolidin-2-yl]methylamino]benzamide
CID 163231585
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(pyrrolidin-3-ylmethylamino)benzamide
CID 163231588
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231513
tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 164866070
5-(benzylcarbamoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231845
5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175710888
5-[[(2S)-2-amino-3-(methanesulfonamido)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231684
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 163231879

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The IUPAC name of 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (CID 163231716) is 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.
What is the SMILES notation for 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The canonical SMILES for 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is Cc1ccc(NC[C@@H]2CCCN2S(C)(=O)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The InChIKey is HDMLFXOUULTEGZ-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-18-13-14-21(27-17-22-10-7-15-29(22)33(3,31)32)16-25(18)26(30)28-19(2)23-12-6-9-20-8-4-5-11-24(20)23/h4-6,8-9,11-14,16,19,22,27H,7,10,15,17H2,1-3H3,(H,28,30)/t19-,22+/m1/s1.
What are the key properties of 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide has a molecular weight of 465.62 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is sourced from PubChem (CID 163231716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).