(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C12H16N4O2S — CID 23986304

IUPAC(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CN=[N+]=[N-])cc1
InChIInChI=1S/C12H16N4O2S/c1-10-4-6-12(7-5-10)19(17,18)16-8-2-3-11(16)9-14-15-13/h4-7,11H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyCPNQBAVFTMTHMA-NSHDSACASA-N
MW280.35 g/mol
LogP2.46
Rot. Bonds4

About (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 23986304) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID23986304
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CN=[N+]=[N-])cc1
InChIInChI=1S/C12H16N4O2S/c1-10-4-6-12(7-5-10)19(17,18)16-8-2-3-11(16)9-14-15-13/h4-7,11H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyCPNQBAVFTMTHMA-NSHDSACASA-N
XLogP2.46
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 23986304) is (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2CN=[N+]=[N-])cc1.
What is the InChIKey of (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is CPNQBAVFTMTHMA-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-10-4-6-12(7-5-10)19(17,18)16-8-2-3-11(16)9-14-15-13/h4-7,11H,2-3,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 280.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 23986304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).