methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate

C19H28N2O4S — CID 102308482

IUPACmethyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate
SMILESCOC(=O)NN(C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28N2O4S/c1-15(2)7-6-8-16(3)13-14-21(20-19(22)25-5)26(23,24)18-11-9-17(4)10-12-18/h7,9-13H,6,8,14H2,1-5H3,(H,20,22)/b16-13+
InChIKeyVXZNPJPIKAAUOI-DTQAZKPQSA-N
MW380.51 g/mol
LogP3.95
Rot. Bonds8

About methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate

methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate (PubChem CID 102308482) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate
PubChem CID102308482
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Namemethyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate
SMILESCOC(=O)NN(C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28N2O4S/c1-15(2)7-6-8-16(3)13-14-21(20-19(22)25-5)26(23,24)18-11-9-17(4)10-12-18/h7,9-13H,6,8,14H2,1-5H3,(H,20,22)/b16-13+
InChIKeyVXZNPJPIKAAUOI-DTQAZKPQSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylbenzenesulfonamide
CID 165017818
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
CID 12748555
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide
CID 162639468
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
methyl (2Z,6Z)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate
CID 135019924
1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
CID 10402911
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate?
The IUPAC name of methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate (CID 102308482) is methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate.
What is the SMILES notation for methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate?
The canonical SMILES for methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate is COC(=O)NN(C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate?
The InChIKey is VXZNPJPIKAAUOI-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-15(2)7-6-8-16(3)13-14-21(20-19(22)25-5)26(23,24)18-11-9-17(4)10-12-18/h7,9-13H,6,8,14H2,1-5H3,(H,20,22)/b16-13+.
What are the key properties of methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate?
methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate has a molecular weight of 380.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate is sourced from PubChem (CID 102308482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).