N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C17H23N5O3S — CID 122324754

IUPACN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C17H23N5O3S/c1-3-18-16-10-12(2)21-17(22-16)19-7-8-20-26(23,24)14-4-5-15-13(11-14)6-9-25-15/h4-5,10-11,20H,3,6-9H2,1-2H3,(H2,18,19,21,22)
InChIKeyBDDMJYUXPNWVHS-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.54
Rot. Bonds8

About N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 122324754) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID122324754
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCCNc1cc(C)nc(NCCNS(=O)(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C17H23N5O3S/c1-3-18-16-10-12(2)21-17(22-16)19-7-8-20-26(23,24)14-4-5-15-13(11-14)6-9-25-15/h4-5,10-11,20H,3,6-9H2,1-2H3,(H2,18,19,21,22)
InChIKeyBDDMJYUXPNWVHS-UHFFFAOYSA-N
XLogP1.54
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.54
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-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 70703471
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
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119965027
N-[2-(2-methoxyethylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 83038916
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 65113392
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122324529
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 122295579
N-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 110760967
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122325620
N-[2-(cycloheptylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119987288

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 122324754) is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is CCNc1cc(C)nc(NCCNS(=O)(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is BDDMJYUXPNWVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-3-18-16-10-12(2)21-17(22-16)19-7-8-20-26(23,24)14-4-5-15-13(11-14)6-9-25-15/h4-5,10-11,20H,3,6-9H2,1-2H3,(H2,18,19,21,22).
What are the key properties of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 377.47 g/mol, XLogP of 1.54, 8 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]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 122324754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).