22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione

C31H35ClN4O4S — CID 44608617

IUPAC22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
SMILESCN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2ccc(Cl)cc2-4)C1=O
InChIInChI=1S/C31H35ClN4O4S/c1-34-14-6-7-15-35(2)41(39,40)33-30(37)22-11-13-25-27(17-22)36-19-23(31(34)38)16-21-10-12-24(32)18-26(21)29(36)28(25)20-8-4-3-5-9-20/h10-13,16-18,20H,3-9,14-15,19H2,1-2H3,(H,33,37)
InChIKeyCJTQLBDIXKIMDW-UHFFFAOYSA-N
MW595.17 g/mol
LogP5.57
Rot. Bonds1

About 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione

22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione (PubChem CID 44608617) has the molecular formula C31H35ClN4O4S and a molecular weight of 595.17 g/mol. Its IUPAC name is 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione.

Molecular Properties

Compound Name22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
PubChem CID44608617
Molecular FormulaC31H35ClN4O4S
Molecular Weight595.17 g/mol
Exact Mass594.21
IUPAC Name22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
SMILESCN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2ccc(Cl)cc2-4)C1=O
InChIInChI=1S/C31H35ClN4O4S/c1-34-14-6-7-15-35(2)41(39,40)33-30(37)22-11-13-25-27(17-22)36-19-23(31(34)38)16-21-10-12-24(32)18-26(21)29(36)28(25)20-8-4-3-5-9-20/h10-13,16-18,20H,3-9,14-15,19H2,1-2H3,(H,33,37)
InChIKeyCJTQLBDIXKIMDW-UHFFFAOYSA-N
XLogP5.57
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.17
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The IUPAC name of 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione (CID 44608617) is 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione.
What is the SMILES notation for 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The canonical SMILES for 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione is CN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2ccc(Cl)cc2-4)C1=O.
What is the InChIKey of 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The InChIKey is CJTQLBDIXKIMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O4S/c1-34-14-6-7-15-35(2)41(39,40)33-30(37)22-11-13-25-27(17-22)36-19-23(31(34)38)16-21-10-12-24(32)18-26(21)29(36)28(25)20-8-4-3-5-9-20/h10-13,16-18,20H,3-9,14-15,19H2,1-2H3,(H,33,37).
What are the key properties of 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione has a molecular weight of 595.17 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione is sourced from PubChem (CID 44608617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).