1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide

C47H41N9O4S2 — CID 91538672

IUPAC1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)N(CS(=O)(=O)Nc1cccc(C(c2cccnc2)C(c2ccccc2)c2cccnc2)n1)c1cccc(C(c2cccnc2)C(c2cccnc2)c2ccccn2)n1
InChIInChI=1S/C47H41N9O4S2/c1-61(57,58)56(43-23-8-21-41(54-43)47(38-18-12-27-51-32-38)45(36-16-10-25-49-30-36)39-19-5-6-28-52-39)33-62(59,60)55-42-22-7-20-40(53-42)46(37-17-11-26-50-31-37)44(34-13-3-2-4-14-34)35-15-9-24-48-29-35/h2-32,44-47H,33H2,1H3,(H,53,55)
InChIKeyRQNRGACQCYLFLX-UHFFFAOYSA-N
MW860.04 g/mol
LogP7.55
Rot. Bonds16

About 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide

1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide (PubChem CID 91538672) has the molecular formula C47H41N9O4S2 and a molecular weight of 860.04 g/mol. Its IUPAC name is 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide
PubChem CID91538672
Molecular FormulaC47H41N9O4S2
Molecular Weight860.04 g/mol
Exact Mass859.27
IUPAC Name1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)N(CS(=O)(=O)Nc1cccc(C(c2cccnc2)C(c2ccccc2)c2cccnc2)n1)c1cccc(C(c2cccnc2)C(c2cccnc2)c2ccccn2)n1
InChIInChI=1S/C47H41N9O4S2/c1-61(57,58)56(43-23-8-21-41(54-43)47(38-18-12-27-51-32-38)45(36-16-10-25-49-30-36)39-19-5-6-28-52-39)33-62(59,60)55-42-22-7-20-40(53-42)46(37-17-11-26-50-31-37)44(34-13-3-2-4-14-34)35-15-9-24-48-29-35/h2-32,44-47H,33H2,1H3,(H,53,55)
InChIKeyRQNRGACQCYLFLX-UHFFFAOYSA-N
XLogP7.55
TPSA173.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.04
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide?
The IUPAC name of 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide (CID 91538672) is 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide?
The canonical SMILES for 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide is CS(=O)(=O)N(CS(=O)(=O)Nc1cccc(C(c2cccnc2)C(c2ccccc2)c2cccnc2)n1)c1cccc(C(c2cccnc2)C(c2cccnc2)c2ccccn2)n1.
What is the InChIKey of 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide?
The InChIKey is RQNRGACQCYLFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N9O4S2/c1-61(57,58)56(43-23-8-21-41(54-43)47(38-18-12-27-51-32-38)45(36-16-10-25-49-30-36)39-19-5-6-28-52-39)33-62(59,60)55-42-22-7-20-40(53-42)46(37-17-11-26-50-31-37)44(34-13-3-2-4-14-34)35-15-9-24-48-29-35/h2-32,44-47H,33H2,1H3,(H,53,55).
What are the key properties of 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide?
1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide has a molecular weight of 860.04 g/mol, XLogP of 7.55, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methylsulfonyl-[6-(2-pyridin-2-yl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]amino]-N-[6-(2-phenyl-1,2-dipyridin-3-ylethyl)-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 91538672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).