4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide

C28H34N2O4S2 — CID 102159177

IUPAC4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN([C@@H]1CC=CC[C@@H]1N(CC(=C)C=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H34N2O4S2/c1-6-20-29(35(31,32)25-16-12-23(4)13-17-25)27-10-8-9-11-28(27)30(21-22(3)7-2)36(33,34)26-18-14-24(5)15-19-26/h6-9,12-19,27-28H,1-3,10-11,20-21H2,4-5H3/t27-,28+/m1/s1
InChIKeyCOEHMYZUDNVAPT-IZLXSDGUSA-N
MW526.72 g/mol
LogP5.00
Rot. Bonds11

About 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide

4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 102159177) has the molecular formula C28H34N2O4S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide
PubChem CID102159177
Molecular FormulaC28H34N2O4S2
Molecular Weight526.72 g/mol
Exact Mass526.20
IUPAC Name4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN([C@@H]1CC=CC[C@@H]1N(CC(=C)C=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H34N2O4S2/c1-6-20-29(35(31,32)25-16-12-23(4)13-17-25)27-10-8-9-11-28(27)30(21-22(3)7-2)36(33,34)26-18-14-24(5)15-19-26/h6-9,12-19,27-28H,1-3,10-11,20-21H2,4-5H3/t27-,28+/m1/s1
InChIKeyCOEHMYZUDNVAPT-IZLXSDGUSA-N
XLogP5.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohex-2-en-1-yl-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 15529725
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]-N-prop-2-enylbenzenesulfonamide
CID 11803989
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide
CID 23886878
N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102357733
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]benzenesulfonamide
CID 10604586
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
N-but-3-enyl-N-cyclohex-2-en-1-yl-4-methylbenzenesulfonamide
CID 11077613
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-[(1S,2S)-2-[bis(prop-2-enyl)amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 101206913

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide (CID 102159177) is 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide is C=CCN([C@@H]1CC=CC[C@@H]1N(CC(=C)C=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is COEHMYZUDNVAPT-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H34N2O4S2/c1-6-20-29(35(31,32)25-16-12-23(4)13-17-25)27-10-8-9-11-28(27)30(21-22(3)7-2)36(33,34)26-18-14-24(5)15-19-26/h6-9,12-19,27-28H,1-3,10-11,20-21H2,4-5H3/t27-,28+/m1/s1.
What are the key properties of 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide?
4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 526.72 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R,6S)-6-[2-methylidenebut-3-enyl-(4-methylphenyl)sulfonylamino]cyclohex-3-en-1-yl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 102159177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).