9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide

C23H24ClN7O4S2 — CID 3076800

IUPAC9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)NS(=O)(=O)N1CCOCC1)C3
InChIInChI=1S/C23H24ClN7O4S2/c1-14-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-6-7-29(13-18(16)36-22(20)31(14)19)23(32)28-37(33,34)30-8-10-35-11-9-30/h2-5H,6-13H2,1H3,(H,28,32)
InChIKeyFKLMICSXIBTPHY-UHFFFAOYSA-N
MW562.08 g/mol
LogP2.29
Rot. Bonds3

About 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide

9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide (PubChem CID 3076800) has the molecular formula C23H24ClN7O4S2 and a molecular weight of 562.08 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide.

Molecular Properties

Compound Name9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
PubChem CID3076800
Molecular FormulaC23H24ClN7O4S2
Molecular Weight562.08 g/mol
Exact Mass561.10
IUPAC Name9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)NS(=O)(=O)N1CCOCC1)C3
InChIInChI=1S/C23H24ClN7O4S2/c1-14-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-6-7-29(13-18(16)36-22(20)31(14)19)23(32)28-37(33,34)30-8-10-35-11-9-30/h2-5H,6-13H2,1H3,(H,28,32)
InChIKeyFKLMICSXIBTPHY-UHFFFAOYSA-N
XLogP2.29
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.08
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide?
The IUPAC name of 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide (CID 3076800) is 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide.
What is the SMILES notation for 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide?
The canonical SMILES for 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)NS(=O)(=O)N1CCOCC1)C3.
What is the InChIKey of 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide?
The InChIKey is FKLMICSXIBTPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O4S2/c1-14-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-6-7-29(13-18(16)36-22(20)31(14)19)23(32)28-37(33,34)30-8-10-35-11-9-30/h2-5H,6-13H2,1H3,(H,28,32).
What are the key properties of 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide?
9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide has a molecular weight of 562.08 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide is sourced from PubChem (CID 3076800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).