2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide

C23H25BrFN5O4S — CID 142677201

IUPAC2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br
InChIInChI=1S/C23H25BrFN5O4S/c1-26-35(31,32)22-11-15(25)3-5-19(22)28-20-13-23(27-14-17(20)24)29-18-6-4-16(12-21(18)33-2)30-7-9-34-10-8-30/h3-6,11-14,26H,7-10H2,1-2H3,(H2,27,28,29)
InChIKeyMPMOZPXSPCBEEQ-UHFFFAOYSA-N
MW566.45 g/mol
LogP4.22
Rot. Bonds8

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

2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide (PubChem CID 142677201) has the molecular formula C23H25BrFN5O4S and a molecular weight of 566.45 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide
PubChem CID142677201
Molecular FormulaC23H25BrFN5O4S
Molecular Weight566.45 g/mol
Exact Mass565.08
IUPAC Name2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br
InChIInChI=1S/C23H25BrFN5O4S/c1-26-35(31,32)22-11-15(25)3-5-19(22)28-20-13-23(27-14-17(20)24)29-18-6-4-16(12-21(18)33-2)30-7-9-34-10-8-30/h3-6,11-14,26H,7-10H2,1-2H3,(H2,27,28,29)
InChIKeyMPMOZPXSPCBEEQ-UHFFFAOYSA-N
XLogP4.22
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.45
LogP ≤ 54.22
H-Bond Donors ≤ 53
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]-5-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide (CID 142677201) is 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide?
The InChIKey is MPMOZPXSPCBEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN5O4S/c1-26-35(31,32)22-11-15(25)3-5-19(22)28-20-13-23(27-14-17(20)24)29-18-6-4-16(12-21(18)33-2)30-7-9-34-10-8-30/h3-6,11-14,26H,7-10H2,1-2H3,(H2,27,28,29).
What are the key properties of 2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide?
2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-5-fluoro-N-methylbenzenesulfonamide has a molecular weight of 566.45 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 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]-5-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 142677201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).