3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide

C20H25F3N2O4S2 — CID 172636015

IUPAC3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide
SMILESCCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1N[C@H]1/C=C/CCC/C=C\C=C/CC1
InChIInChI=1S/C20H25F3N2O4S2/c1-2-30(26,27)20-16(22)15(21)19(31(24,28)29)17(23)18(20)25-14-12-10-8-6-4-3-5-7-9-11-13-14/h3-4,6,8,11,13-14,25H,2,5,7,9-10,12H2,1H3,(H2,24,28,29)/b4-3-,8-6-,13-11+/t14-/m1/s1
InChIKeyTWIHJFSVQAOLGF-FIANPECBSA-N
MW478.56 g/mol
LogP3.96
Rot. Bonds5

About 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide

3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide (PubChem CID 172636015) has the molecular formula C20H25F3N2O4S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide
PubChem CID172636015
Molecular FormulaC20H25F3N2O4S2
Molecular Weight478.56 g/mol
Exact Mass478.12
IUPAC Name3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide
SMILESCCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1N[C@H]1/C=C/CCC/C=C\C=C/CC1
InChIInChI=1S/C20H25F3N2O4S2/c1-2-30(26,27)20-16(22)15(21)19(31(24,28)29)17(23)18(20)25-14-12-10-8-6-4-3-5-7-9-11-13-14/h3-4,6,8,11,13-14,25H,2,5,7,9-10,12H2,1H3,(H2,24,28,29)/b4-3-,8-6-,13-11+/t14-/m1/s1
InChIKeyTWIHJFSVQAOLGF-FIANPECBSA-N
XLogP3.96
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide?
The IUPAC name of 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide (CID 172636015) is 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide.
What is the SMILES notation for 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide?
The canonical SMILES for 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide is CCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1N[C@H]1/C=C/CCC/C=C\C=C/CC1.
What is the InChIKey of 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide?
The InChIKey is TWIHJFSVQAOLGF-FIANPECBSA-N. The full InChI is InChI=1S/C20H25F3N2O4S2/c1-2-30(26,27)20-16(22)15(21)19(31(24,28)29)17(23)18(20)25-14-12-10-8-6-4-3-5-7-9-11-13-14/h3-4,6,8,11,13-14,25H,2,5,7,9-10,12H2,1H3,(H2,24,28,29)/b4-3-,8-6-,13-11+/t14-/m1/s1.
What are the key properties of 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide?
3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide has a molecular weight of 478.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2E,7Z,9Z)-cyclododeca-2,7,9-trien-1-yl]amino]-4-ethylsulfonyl-2,5,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 172636015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).