4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C20H22BrN5O3S — CID 121075443

IUPAC4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H22BrN5O3S/c1-14-13-19(25-16-5-7-17(29-2)8-6-16)26-20(24-14)22-11-12-23-30(27,28)18-9-3-15(21)4-10-18/h3-10,13,23H,11-12H2,1-2H3,(H2,22,24,25,26)
InChIKeyKFKPZLYPCJHEPR-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.69
Rot. Bonds9

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

4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 121075443) has the molecular formula C20H22BrN5O3S and a molecular weight of 492.40 g/mol. Its IUPAC name is 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID121075443
Molecular FormulaC20H22BrN5O3S
Molecular Weight492.40 g/mol
Exact Mass491.06
IUPAC Name4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H22BrN5O3S/c1-14-13-19(25-16-5-7-17(29-2)8-6-16)26-20(24-14)22-11-12-23-30(27,28)18-9-3-15(21)4-10-18/h3-10,13,23H,11-12H2,1-2H3,(H2,22,24,25,26)
InChIKeyKFKPZLYPCJHEPR-UHFFFAOYSA-N
XLogP3.69
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.69
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

3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
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
4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386
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-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
6-(dimethylamino)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 138646923
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 121075443) is 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide is COc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is KFKPZLYPCJHEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3S/c1-14-13-19(25-16-5-7-17(29-2)8-6-16)26-20(24-14)22-11-12-23-30(27,28)18-9-3-15(21)4-10-18/h3-10,13,23H,11-12H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 492.40 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121075443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).