2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide

C24H28BrN5O4S — CID 142677202

IUPAC2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)N(C)C)c(Br)cn1
InChIInChI=1S/C24H28BrN5O4S/c1-29(2)35(31,32)23-7-5-4-6-20(23)27-21-15-24(26-16-18(21)25)28-19-9-8-17(14-22(19)33-3)30-10-12-34-13-11-30/h4-9,14-16H,10-13H2,1-3H3,(H2,26,27,28)
InChIKeyZCJKCMHKYGQIJM-UHFFFAOYSA-N
MW562.49 g/mol
LogP4.43
Rot. Bonds8

About 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 142677202) has the molecular formula C24H28BrN5O4S and a molecular weight of 562.49 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID142677202
Molecular FormulaC24H28BrN5O4S
Molecular Weight562.49 g/mol
Exact Mass561.10
IUPAC Name2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)N(C)C)c(Br)cn1
InChIInChI=1S/C24H28BrN5O4S/c1-29(2)35(31,32)23-7-5-4-6-20(23)27-21-15-24(26-16-18(21)25)28-19-9-8-17(14-22(19)33-3)30-10-12-34-13-11-30/h4-9,14-16H,10-13H2,1-3H3,(H2,26,27,28)
InChIKeyZCJKCMHKYGQIJM-UHFFFAOYSA-N
XLogP4.43
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide (CID 142677202) is 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide is COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)N(C)C)c(Br)cn1.
What is the InChIKey of 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZCJKCMHKYGQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O4S/c1-29(2)35(31,32)23-7-5-4-6-20(23)27-21-15-24(26-16-18(21)25)28-19-9-8-17(14-22(19)33-3)30-10-12-34-13-11-30/h4-9,14-16H,10-13H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 562.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 142677202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).