3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C17H15ClFN5O2S — CID 163209617

IUPAC3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C17H15ClFN5O2S/c18-15-10-22-17(23-13-5-2-6-14(8-13)27(20,25)26)24-16(15)21-9-11-3-1-4-12(19)7-11/h1-8,10H,9H2,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyICTRPEQEIVBTBB-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.27
Rot. Bonds6

About 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 163209617) has the molecular formula C17H15ClFN5O2S and a molecular weight of 407.86 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID163209617
Molecular FormulaC17H15ClFN5O2S
Molecular Weight407.86 g/mol
Exact Mass407.06
IUPAC Name3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIInChI=1S/C17H15ClFN5O2S/c18-15-10-22-17(23-13-5-2-6-14(8-13)27(20,25)26)24-16(15)21-9-11-3-1-4-12(19)7-11/h1-8,10H,9H2,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyICTRPEQEIVBTBB-UHFFFAOYSA-N
XLogP3.27
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

Dubermatinib
CID 56839178
Urea deriv. 19
CID 5329825
Bisanilinopyrimidine, 9i
CID 70702156
6-Bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide
CID 9952008
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
Bisanilinopyrimidine, 9n
CID 70702161
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
3-({4-[(2,4-Difluorophenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138034
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062
N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 156015222
4-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347151
3-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 163209617) is 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ICTRPEQEIVBTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O2S/c18-15-10-22-17(23-13-5-2-6-14(8-13)27(20,25)26)24-16(15)21-9-11-3-1-4-12(19)7-11/h1-8,10H,9H2,(H2,20,25,26)(H2,21,22,23,24).
What are the key properties of 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 407.86 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 163209617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).