4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide

C20H26N2O3S2 — CID 101455621

IUPAC4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCC(C)=C[C@@H](C)NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O3S2/c1-15(2)14-18(5)21-26(23,19-10-6-16(3)7-11-19)22-27(24,25)20-12-8-17(4)9-13-20/h6-14,18H,1-5H3,(H,21,22,23)/t18-,26?/m1/s1
InChIKeyXQRZEJPEQXTYPP-QOBPCVTDSA-N
MW406.57 g/mol
LogP4.38
Rot. Bonds6

About 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 101455621) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
PubChem CID101455621
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCC(C)=C[C@@H](C)NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O3S2/c1-15(2)14-18(5)21-26(23,19-10-6-16(3)7-11-19)22-27(24,25)20-12-8-17(4)9-13-20/h6-14,18H,1-5H3,(H,21,22,23)/t18-,26?/m1/s1
InChIKeyXQRZEJPEQXTYPP-QOBPCVTDSA-N
XLogP4.38
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 135008385
3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
CID 59943608
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 71499904
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967
N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 11420733
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
deuterium monohydride;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane;4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfanylidene]benzenesulfonamide;sulfuric acid
CID 159316338
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391
4-methyl-N-[oxo-phenyl-[(E)-5-phenylpent-2-en-2-yl]-λ6-sulfanylidene]benzenesulfonamide
CID 134933102

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide (CID 101455621) is 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide is CC(C)=C[C@@H](C)NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is XQRZEJPEQXTYPP-QOBPCVTDSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-15(2)14-18(5)21-26(23,19-10-6-16(3)7-11-19)22-27(24,25)20-12-8-17(4)9-13-20/h6-14,18H,1-5H3,(H,21,22,23)/t18-,26?/m1/s1.
What are the key properties of 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 406.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 101455621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).