3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C17H23N5O3S — CID 122324729

IUPAC3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)c2cccc(C(C)=O)c2)n1
InChIInChI=1S/C17H23N5O3S/c1-4-18-16-10-12(2)21-17(22-16)19-8-9-20-26(24,25)15-7-5-6-14(11-15)13(3)23/h5-7,10-11,20H,4,8-9H2,1-3H3,(H2,18,19,21,22)
InChIKeyIWEBCAGQFRTDBI-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.81
Rot. Bonds9

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

3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122324729) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID122324729
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)c2cccc(C(C)=O)c2)n1
InChIInChI=1S/C17H23N5O3S/c1-4-18-16-10-12(2)21-17(22-16)19-8-9-20-26(24,25)15-7-5-6-14(11-15)13(3)23/h5-7,10-11,20H,4,8-9H2,1-3H3,(H2,18,19,21,22)
InChIKeyIWEBCAGQFRTDBI-UHFFFAOYSA-N
XLogP1.81
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.81
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-[4-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122324763
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 122324527
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122324772
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
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]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122324754
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122324529
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 70703471
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 121074810

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 122324729) is 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide is CCNc1cc(C)nc(NCCNS(=O)(=O)c2cccc(C(C)=O)c2)n1.
What is the InChIKey of 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is IWEBCAGQFRTDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-4-18-16-10-12(2)21-17(22-16)19-8-9-20-26(24,25)15-7-5-6-14(11-15)13(3)23/h5-7,10-11,20H,4,8-9H2,1-3H3,(H2,18,19,21,22).
What are the key properties of 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122324729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).