3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C20H21F2N5O3S — CID 122294776

IUPAC3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3cc(F)cc(F)c3)n2)cc1
InChIInChI=1S/C20H21F2N5O3S/c1-13-9-19(26-16-3-5-17(30-2)6-4-16)27-20(25-13)23-7-8-24-31(28,29)18-11-14(21)10-15(22)12-18/h3-6,9-12,24H,7-8H2,1-2H3,(H2,23,25,26,27)
InChIKeyRPTSZNGDSCEKKP-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.21
Rot. Bonds9

About 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide

3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122294776) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID122294776
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3cc(F)cc(F)c3)n2)cc1
InChIInChI=1S/C20H21F2N5O3S/c1-13-9-19(26-16-3-5-17(30-2)6-4-16)27-20(25-13)23-7-8-24-31(28,29)18-11-14(21)10-15(22)12-18/h3-6,9-12,24H,7-8H2,1-2H3,(H2,23,25,26,27)
InChIKeyRPTSZNGDSCEKKP-UHFFFAOYSA-N
XLogP3.21
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075422
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741
5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122294759
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 122294781
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
2-N-[(2-fluorophenyl)methyl]-4-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112917419
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 122294776) is 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide is COc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3cc(F)cc(F)c3)n2)cc1.
What is the InChIKey of 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is RPTSZNGDSCEKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-13-9-19(26-16-3-5-17(30-2)6-4-16)27-20(25-13)23-7-8-24-31(28,29)18-11-14(21)10-15(22)12-18/h3-6,9-12,24H,7-8H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 449.48 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122294776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).