3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide

C20H30F3N3O3S — CID 139572486

IUPAC3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide
SMILESC/C=C\C(=C/C)Oc1c(NCCCC)cc(CNCCC(F)(F)F)cc1S(N)(=O)=O
InChIInChI=1S/C20H30F3N3O3S/c1-4-7-10-26-17-12-15(14-25-11-9-20(21,22)23)13-18(30(24,27)28)19(17)29-16(6-3)8-5-2/h5-6,8,12-13,25-26H,4,7,9-11,14H2,1-3H3,(H2,24,27,28)/b8-5-,16-6+
InChIKeyICHMSLWSWCIVNK-BDXRTRMVSA-N
MW449.54 g/mol
LogP4.45
Rot. Bonds12

About 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide

3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide (PubChem CID 139572486) has the molecular formula C20H30F3N3O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide
PubChem CID139572486
Molecular FormulaC20H30F3N3O3S
Molecular Weight449.54 g/mol
Exact Mass449.20
IUPAC Name3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide
SMILESC/C=C\C(=C/C)Oc1c(NCCCC)cc(CNCCC(F)(F)F)cc1S(N)(=O)=O
InChIInChI=1S/C20H30F3N3O3S/c1-4-7-10-26-17-12-15(14-25-11-9-20(21,22)23)13-18(30(24,27)28)19(17)29-16(6-3)8-5-2/h5-6,8,12-13,25-26H,4,7,9-11,14H2,1-3H3,(H2,24,27,28)/b8-5-,16-6+
InChIKeyICHMSLWSWCIVNK-BDXRTRMVSA-N
XLogP4.45
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide (CID 139572486) is 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide is C/C=C\C(=C/C)Oc1c(NCCCC)cc(CNCCC(F)(F)F)cc1S(N)(=O)=O.
What is the InChIKey of 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide?
The InChIKey is ICHMSLWSWCIVNK-BDXRTRMVSA-N. The full InChI is InChI=1S/C20H30F3N3O3S/c1-4-7-10-26-17-12-15(14-25-11-9-20(21,22)23)13-18(30(24,27)28)19(17)29-16(6-3)8-5-2/h5-6,8,12-13,25-26H,4,7,9-11,14H2,1-3H3,(H2,24,27,28)/b8-5-,16-6+.
What are the key properties of 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide?
3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide has a molecular weight of 449.54 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 139572486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).