3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C20H21ClFN5O3S — CID 122294762

IUPAC3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H21ClFN5O3S/c1-13-11-19(26-14-3-5-15(30-2)6-4-14)27-20(25-13)23-9-10-24-31(28,29)16-7-8-18(22)17(21)12-16/h3-8,11-12,24H,9-10H2,1-2H3,(H2,23,25,26,27)
InChIKeyDOHRJNVEMLCDJI-UHFFFAOYSA-N
MW465.94 g/mol
LogP3.72
Rot. Bonds9

About 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122294762) has the molecular formula C20H21ClFN5O3S and a molecular weight of 465.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID122294762
Molecular FormulaC20H21ClFN5O3S
Molecular Weight465.94 g/mol
Exact Mass465.10
IUPAC Name3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H21ClFN5O3S/c1-13-11-19(26-14-3-5-15(30-2)6-4-14)27-20(25-13)23-9-10-24-31(28,29)16-7-8-18(22)17(21)12-16/h3-8,11-12,24H,9-10H2,1-2H3,(H2,23,25,26,27)
InChIKeyDOHRJNVEMLCDJI-UHFFFAOYSA-N
XLogP3.72
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.72
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

3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287142
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075422
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
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-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386
6-(dimethylamino)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 138646923
2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122324963
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 122294762) is 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide is COc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is DOHRJNVEMLCDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O3S/c1-13-11-19(26-14-3-5-15(30-2)6-4-14)27-20(25-13)23-9-10-24-31(28,29)16-7-8-18(22)17(21)12-16/h3-8,11-12,24H,9-10H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 465.94 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122294762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).