dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium

C22H30N3O3S+ — CID 9284558

IUPACdimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)cc1
InChIInChI=1S/C22H29N3O3S/c1-17-11-13-19(14-12-17)29(27,28)25-15-7-10-20(25)22(26)23-16-21(24(2)3)18-8-5-4-6-9-18/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3,(H,23,26)/p+1/t20-,21-/m0/s1
InChIKeyGUUNSAWIAFUSOX-SFTDATJTSA-O
MW416.57 g/mol
LogP1.15
Rot. Bonds7

About dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium

dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium (PubChem CID 9284558) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium
PubChem CID9284558
Molecular FormulaC22H30N3O3S+
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC Namedimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)cc1
InChIInChI=1S/C22H29N3O3S/c1-17-11-13-19(14-12-17)29(27,28)25-15-7-10-20(25)22(26)23-16-21(24(2)3)18-8-5-4-6-9-18/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3,(H,23,26)/p+1/t20-,21-/m0/s1
InChIKeyGUUNSAWIAFUSOX-SFTDATJTSA-O
XLogP1.15
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium with MolForge

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Related Compounds

(2R)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 6600143
(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 97324577
(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
CID 2226544
1-(benzenesulfonyl)-N-(2-phenylbutyl)piperidine-2-carboxamide
CID 43017670
1-(benzenesulfonyl)-N-[2-(methylamino)propyl]piperidine-2-carboxamide
CID 120827222
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
1-(benzenesulfonyl)-N-[2-(methylamino)propyl]piperidine-2-carboxamide;hydrochloride
CID 120827221
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 69463191
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxamide
CID 27782915

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium?
The IUPAC name of dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium (CID 9284558) is dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)cc1.
What is the InChIKey of dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium?
The InChIKey is GUUNSAWIAFUSOX-SFTDATJTSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-17-11-13-19(14-12-17)29(27,28)25-15-7-10-20(25)22(26)23-16-21(24(2)3)18-8-5-4-6-9-18/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3,(H,23,26)/p+1/t20-,21-/m0/s1.
What are the key properties of dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium?
dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium has a molecular weight of 416.57 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium is sourced from PubChem (CID 9284558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).