2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide

C24H26F3N5O4S — CID 91547032

IUPAC2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(NCc2ccccc2S(N)(=O)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C24H26F3N5O4S/c1-35-21-12-17(32-8-10-36-11-9-32)6-7-19(21)31-23-13-20(18(15-30-23)24(25,26)27)29-14-16-4-2-3-5-22(16)37(28,33)34/h2-7,12-13,15H,8-11,14H2,1H3,(H2,28,33,34)(H2,29,30,31)
InChIKeyACIKCCFWXKKZQS-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.95
Rot. Bonds8

About 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide

2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide (PubChem CID 91547032) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide
PubChem CID91547032
Molecular FormulaC24H26F3N5O4S
Molecular Weight537.56 g/mol
Exact Mass537.17
IUPAC Name2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(NCc2ccccc2S(N)(=O)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C24H26F3N5O4S/c1-35-21-12-17(32-8-10-36-11-9-32)6-7-19(21)31-23-13-20(18(15-30-23)24(25,26)27)29-14-16-4-2-3-5-22(16)37(28,33)34/h2-7,12-13,15H,8-11,14H2,1H3,(H2,28,33,34)(H2,29,30,31)
InChIKeyACIKCCFWXKKZQS-UHFFFAOYSA-N
XLogP3.95
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-(2-(2-Methoxy-4-morpholinophenylamino)-5-fluoropyrimidin-4-ylamino)phenyl)methanesulfonamide
CID 44252884
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138033
N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 52932692
ALK inhibitor 2
CID 66577032
N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57334476
N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57335810
US10450297, Example 281
CID 57584717
N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 60141902
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120326
5-(difluoromethoxy)-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120327
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120336
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120337

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide?
The IUPAC name of 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide (CID 91547032) is 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide is COc1cc(N2CCOCC2)ccc1Nc1cc(NCc2ccccc2S(N)(=O)=O)c(C(F)(F)F)cn1.
What is the InChIKey of 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide?
The InChIKey is ACIKCCFWXKKZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c1-35-21-12-17(32-8-10-36-11-9-32)6-7-19(21)31-23-13-20(18(15-30-23)24(25,26)27)29-14-16-4-2-3-5-22(16)37(28,33)34/h2-7,12-13,15H,8-11,14H2,1H3,(H2,28,33,34)(H2,29,30,31).
What are the key properties of 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide?
2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide has a molecular weight of 537.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 91547032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).