6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione

C32H26N2O6S4 — CID 147137187

IUPAC6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione
SMILESCCS(=O)(=O)CCc1cc2c(cc3c4ccc5c(=O)n6c7cc(CCS(=O)(=O)CC)sc7cc6c6ccc(c(=O)n23)c4c56)s1
InChIInChI=1S/C32H26N2O6S4/c1-3-43(37,38)11-9-17-13-25-27(41-17)15-23-19-5-8-22-30-20(6-7-21(29(19)30)31(35)33(23)25)24-16-28-26(34(24)32(22)36)14-18(42-28)10-12-44(39,40)4-2/h5-8,13-16H,3-4,9-12H2,1-2H3
InChIKeyBRJYWZOYEVDBNC-UHFFFAOYSA-N
MW662.84 g/mol
LogP5.63
Rot. Bonds8

About 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione

6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione (PubChem CID 147137187) has the molecular formula C32H26N2O6S4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione.

Molecular Properties

Compound Name6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione
PubChem CID147137187
Molecular FormulaC32H26N2O6S4
Molecular Weight662.84 g/mol
Exact Mass662.07
IUPAC Name6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione
SMILESCCS(=O)(=O)CCc1cc2c(cc3c4ccc5c(=O)n6c7cc(CCS(=O)(=O)CC)sc7cc6c6ccc(c(=O)n23)c4c56)s1
InChIInChI=1S/C32H26N2O6S4/c1-3-43(37,38)11-9-17-13-25-27(41-17)15-23-19-5-8-22-30-20(6-7-21(29(19)30)31(35)33(23)25)24-16-28-26(34(24)32(22)36)14-18(42-28)10-12-44(39,40)4-2/h5-8,13-16H,3-4,9-12H2,1-2H3
InChIKeyBRJYWZOYEVDBNC-UHFFFAOYSA-N
XLogP5.63
TPSA111.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione?
The IUPAC name of 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione (CID 147137187) is 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione.
What is the SMILES notation for 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione?
The canonical SMILES for 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione is CCS(=O)(=O)CCc1cc2c(cc3c4ccc5c(=O)n6c7cc(CCS(=O)(=O)CC)sc7cc6c6ccc(c(=O)n23)c4c56)s1.
What is the InChIKey of 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione?
The InChIKey is BRJYWZOYEVDBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O6S4/c1-3-43(37,38)11-9-17-13-25-27(41-17)15-23-19-5-8-22-30-20(6-7-21(29(19)30)31(35)33(23)25)24-16-28-26(34(24)32(22)36)14-18(42-28)10-12-44(39,40)4-2/h5-8,13-16H,3-4,9-12H2,1-2H3.
What are the key properties of 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione?
6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione has a molecular weight of 662.84 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione is sourced from PubChem (CID 147137187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).