[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine

C34H32N2O2S2 — CID 23519861

IUPAC[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
SMILESNC[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C34H32N2O2S2/c35-24-31-23-32(25-36(31)40(37,38)33-21-20-26-12-10-11-13-27(26)22-33)39-34(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-22,31-32H,23-25,35H2/t31-,32+/m0/s1
InChIKeyVEJVQMQMFOGCLS-AJQTZOPKSA-N
MW564.78 g/mol
LogP6.66
Rot. Bonds8

About [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine

[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine (PubChem CID 23519861) has the molecular formula C34H32N2O2S2 and a molecular weight of 564.78 g/mol. Its IUPAC name is [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
PubChem CID23519861
Molecular FormulaC34H32N2O2S2
Molecular Weight564.78 g/mol
Exact Mass564.19
IUPAC Name[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
SMILESNC[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C34H32N2O2S2/c35-24-31-23-32(25-36(31)40(37,38)33-21-20-26-12-10-11-13-27(26)22-33)39-34(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-22,31-32H,23-25,35H2/t31-,32+/m0/s1
InChIKeyVEJVQMQMFOGCLS-AJQTZOPKSA-N
XLogP6.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol
CID 69433592
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832
tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate
CID 70001493
(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide
CID 70002482
(4-methoxy-1-naphthalen-2-ylsulfonylpiperidin-2-yl)methanamine
CID 120718734
S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
CID 141072281
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
CID 22671709

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine?
The IUPAC name of [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine (CID 23519861) is [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine?
The canonical SMILES for [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine is NC[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine?
The InChIKey is VEJVQMQMFOGCLS-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H32N2O2S2/c35-24-31-23-32(25-36(31)40(37,38)33-21-20-26-12-10-11-13-27(26)22-33)39-34(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-22,31-32H,23-25,35H2/t31-,32+/m0/s1.
What are the key properties of [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine?
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine has a molecular weight of 564.78 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 23519861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).