N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide

C17H25N5O3S — CID 122324527

IUPACN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)c2ccc(OC)c(C)c2)n1
InChIInChI=1S/C17H25N5O3S/c1-5-18-16-11-13(3)21-17(22-16)19-8-9-20-26(23,24)14-6-7-15(25-4)12(2)10-14/h6-7,10-11,20H,5,8-9H2,1-4H3,(H2,18,19,21,22)
InChIKeyDXFFNQOHFIXLIL-UHFFFAOYSA-N
MW379.49 g/mol
LogP1.92
Rot. Bonds9

About N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 122324527) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID122324527
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)c2ccc(OC)c(C)c2)n1
InChIInChI=1S/C17H25N5O3S/c1-5-18-16-11-13(3)21-17(22-16)19-8-9-20-26(23,24)14-6-7-15(25-4)12(2)10-14/h6-7,10-11,20H,5,8-9H2,1-4H3,(H2,18,19,21,22)
InChIKeyDXFFNQOHFIXLIL-UHFFFAOYSA-N
XLogP1.92
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.92
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

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122324529
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122325569
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121074792
N-[2-(ethylamino)ethyl]-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 119973818
3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122324729
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122324772
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122324754
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122324764
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 70703471
4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295039
N-[4-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122324763

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide (CID 122324527) is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide is CCNc1cc(C)nc(NCCNS(=O)(=O)c2ccc(OC)c(C)c2)n1.
What is the InChIKey of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is DXFFNQOHFIXLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-5-18-16-11-13(3)21-17(22-16)19-8-9-20-26(23,24)14-6-7-15(25-4)12(2)10-14/h6-7,10-11,20H,5,8-9H2,1-4H3,(H2,18,19,21,22).
What are the key properties of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 379.49 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 122324527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).