(1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide

C29H36N2OS — CID 161284202

IUPAC(1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide
SMILESC=CC[C@H](N)c1ccccc1.C=CC[C@H](N[S@](=O)C(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NOS.C10H13N/c1-4-11-18(16-12-7-5-8-13-16)20-22(21)19(2,3)17-14-9-6-10-15-17;1-2-6-10(11)9-7-4-3-5-8-9/h4-10,12-15,18,20H,1,11H2,2-3H3;2-5,7-8,10H,1,6,11H2/t18-,22+;10-/m00/s1
InChIKeyVFMOCDKBUQNPAW-NRXOSQEQSA-N
MW460.69 g/mol
LogP6.75
Rot. Bonds10

About (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide

(1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide (PubChem CID 161284202) has the molecular formula C29H36N2OS and a molecular weight of 460.69 g/mol. Its IUPAC name is (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide
PubChem CID161284202
Molecular FormulaC29H36N2OS
Molecular Weight460.69 g/mol
Exact Mass460.25
IUPAC Name(1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide
SMILESC=CC[C@H](N)c1ccccc1.C=CC[C@H](N[S@](=O)C(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NOS.C10H13N/c1-4-11-18(16-12-7-5-8-13-16)20-22(21)19(2,3)17-14-9-6-10-15-17;1-2-6-10(11)9-7-4-3-5-8-9/h4-10,12-15,18,20H,1,11H2,2-3H3;2-5,7-8,10H,1,6,11H2/t18-,22+;10-/m00/s1
InChIKeyVFMOCDKBUQNPAW-NRXOSQEQSA-N
XLogP6.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine
CID 6612782
N-(2-Amino-1-methyl-1-phenyl-ethyl)-benzenesulfonamide
CID 3122816
(1S,2S)-(-)-N-(2,4,6-Triisopropylbenzenesulfonyl)-1,2-diphenylethanediamine
CID 10696026
(E)-2-phenyl-N-(1-phenylethyl)ethenesulfonamide
CID 6144739
N-(diphenylmethyl)-4-fluorobenzenesulfonamide
CID 602816
N-((1R,2R)-2-Amino-1,2-diphenylethyl)-4-methylbenzene-1-sulfonamide
CID 2734565
N-Benzhydryl-4-methylbenzenesulfonamide
CID 602705
(1S,2S)-N-Methylsulfonyl-1,2-diphenylethanediamine
CID 11226764
N-[(1S,2S)-2-Amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzene-1-sulfonamide
CID 71311049
Amphetamine/dextroamphetamine
CID 166625415
N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 101186972
N-benzhydrylbenzenesulfonamide
CID 711029

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide?
The IUPAC name of (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide (CID 161284202) is (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide.
What is the SMILES notation for (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide?
The canonical SMILES for (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide is C=CC[C@H](N)c1ccccc1.C=CC[C@H](N[S@](=O)C(C)(C)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide?
The InChIKey is VFMOCDKBUQNPAW-NRXOSQEQSA-N. The full InChI is InChI=1S/C19H23NOS.C10H13N/c1-4-11-18(16-12-7-5-8-13-16)20-22(21)19(2,3)17-14-9-6-10-15-17;1-2-6-10(11)9-7-4-3-5-8-9/h4-10,12-15,18,20H,1,11H2,2-3H3;2-5,7-8,10H,1,6,11H2/t18-,22+;10-/m00/s1.
What are the key properties of (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide?
(1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide has a molecular weight of 460.69 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenylbut-3-en-1-amine;(R)-2-phenyl-N-[(1S)-1-phenylbut-3-enyl]propane-2-sulfinamide is sourced from PubChem (CID 161284202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).