(E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide

C17H23N5O2S — CID 122325531

IUPAC(E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C17H23N5O2S/c1-3-18-17-21-14(2)13-16(22-17)19-10-11-20-25(23,24)12-9-15-7-5-4-6-8-15/h4-9,12-13,20H,3,10-11H2,1-2H3,(H2,18,19,21,22)/b12-9+
InChIKeySKMJWAWHBRKAHZ-FMIVXFBMSA-N
MW361.47 g/mol
LogP2.22
Rot. Bonds9

About (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide

(E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide (PubChem CID 122325531) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide
PubChem CID122325531
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C17H23N5O2S/c1-3-18-17-21-14(2)13-16(22-17)19-10-11-20-25(23,24)12-9-15-7-5-4-6-8-15/h4-9,12-13,20H,3,10-11H2,1-2H3,(H2,18,19,21,22)/b12-9+
InChIKeySKMJWAWHBRKAHZ-FMIVXFBMSA-N
XLogP2.22
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(ethylamino)ethyl]-2-phenylethenesulfonamide
CID 55100588
(E)-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-phenylprop-2-enamide
CID 122324470
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 70703973
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325341
1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122325548
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]pyrrolidine-1-sulfonamide
CID 122325596
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1,2-dimethylimidazole-4-sulfonamide
CID 122325574
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325526
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122324764
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 122324769
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122325569
(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122325502

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide (CID 122325531) is (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide is CCNc1nc(C)cc(NCCNS(=O)(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide?
The InChIKey is SKMJWAWHBRKAHZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-3-18-17-21-14(2)13-16(22-17)19-10-11-20-25(23,24)12-9-15-7-5-4-6-8-15/h4-9,12-13,20H,3,10-11H2,1-2H3,(H2,18,19,21,22)/b12-9+.
What are the key properties of (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide?
(E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide has a molecular weight of 361.47 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 122325531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).