1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea

C17H25N3O3S — CID 72932746

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea
SMILESCC(C)=CCC/C(C)=C/CNC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H25N3O3S/c1-13(2)6-4-7-14(3)10-11-19-17(21)20-15-8-5-9-16(12-15)24(18,22)23/h5-6,8-10,12H,4,7,11H2,1-3H3,(H2,18,22,23)(H2,19,20,21)/b14-10+
InChIKeyLOZPDXGKKGAZPC-GXDHUFHOSA-N
MW351.47 g/mol
LogP3.15
Rot. Bonds7

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea

1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea (PubChem CID 72932746) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea
PubChem CID72932746
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea
SMILESCC(C)=CCC/C(C)=C/CNC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H25N3O3S/c1-13(2)6-4-7-14(3)10-11-19-17(21)20-15-8-5-9-16(12-15)24(18,22)23/h5-6,8-10,12H,4,7,11H2,1-3H3,(H2,18,22,23)(H2,19,20,21)/b14-10+
InChIKeyLOZPDXGKKGAZPC-GXDHUFHOSA-N
XLogP3.15
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366210
(3R)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366211
(2R)-2-[(3-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 107565988
2-methyl-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 61266531
4-hydroxy-N-(3-sulfamoylphenyl)butanamide
CID 79200940
(3E,7E)-N-[3-[3-[(2,3-dimethylphenyl)sulfamoyl]anilino]-3-oxopropyl]-4,8,12-trimethyltrideca-3,7,11-trienamide
CID 10393422
(2R)-3-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 80750323
4-acetamido-N-(3-sulfamoylphenyl)benzamide
CID 4067351
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-(3-sulfamoylphenyl)urea
CID 55820095
2-methyl-2-(methylamino)-N-(3-sulfamoylphenyl)propanamide
CID 62834489

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea (CID 72932746) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea is CC(C)=CCC/C(C)=C/CNC(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea?
The InChIKey is LOZPDXGKKGAZPC-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-13(2)6-4-7-14(3)10-11-19-17(21)20-15-8-5-9-16(12-15)24(18,22)23/h5-6,8-10,12H,4,7,11H2,1-3H3,(H2,18,22,23)(H2,19,20,21)/b14-10+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea has a molecular weight of 351.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(3-sulfamoylphenyl)urea is sourced from PubChem (CID 72932746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).