N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide

C17H24N2O3S2 — CID 11314658

IUPACN-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide
SMILESC=C=CCN(C/C=N/[S@](=O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24N2O3S2/c1-6-7-13-19(14-12-18-23(20)17(3,4)5)24(21,22)16-10-8-15(2)9-11-16/h7-12H,1,13-14H2,2-5H3/b18-12+/t23-/m1/s1
InChIKeyCXILNVAGTFSMSK-FUAYJARZSA-N
MW368.52 g/mol
LogP2.86
Rot. Bonds7

About N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide

N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide (PubChem CID 11314658) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide
PubChem CID11314658
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC NameN-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide
SMILESC=C=CCN(C/C=N/[S@](=O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24N2O3S2/c1-6-7-13-19(14-12-18-23(20)17(3,4)5)24(21,22)16-10-8-15(2)9-11-16/h7-12H,1,13-14H2,2-5H3/b18-12+/t23-/m1/s1
InChIKeyCXILNVAGTFSMSK-FUAYJARZSA-N
XLogP2.86
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-buta-2,3-dienyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 25229300
4-methyl-N-[(2E)-4-methylpenta-2,4-dienyl]-N-(4-methylpenta-2,3-dienyl)benzenesulfonamide
CID 11681501
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(2Z)-penta-2,4-dienyl]benzenesulfonamide
CID 102417724
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
N-[(E)-but-2-enyl]-N-[(2E,4E)-hexa-2,4-dienyl]-4-methylbenzenesulfonamide
CID 101256221
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 166514432
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013

Frequently Asked Questions

What is the IUPAC name of N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide (CID 11314658) is N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide is C=C=CCN(C/C=N/[S@](=O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide?
The InChIKey is CXILNVAGTFSMSK-FUAYJARZSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-6-7-13-19(14-12-18-23(20)17(3,4)5)24(21,22)16-10-8-15(2)9-11-16/h7-12H,1,13-14H2,2-5H3/b18-12+/t23-/m1/s1.
What are the key properties of N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide?
N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide has a molecular weight of 368.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-2,3-dienyl-N-[(2E)-2-[(R)-tert-butylsulfinyl]iminoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11314658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).