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

C17H23N5O4S — CID 70703471

IUPACN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H23N5O4S/c1-3-18-17-21-12(2)10-16(22-17)19-6-7-20-27(23,24)13-4-5-14-15(11-13)26-9-8-25-14/h4-5,10-11,20H,3,6-9H2,1-2H3,(H2,18,19,21,22)
InChIKeyMRBOWRSMVZTXLK-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.38
Rot. Bonds8

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

N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 70703471) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID70703471
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC NameN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H23N5O4S/c1-3-18-17-21-12(2)10-16(22-17)19-6-7-20-27(23,24)13-4-5-14-15(11-13)26-9-8-25-14/h4-5,10-11,20H,3,6-9H2,1-2H3,(H2,18,19,21,22)
InChIKeyMRBOWRSMVZTXLK-UHFFFAOYSA-N
XLogP1.38
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122324754
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122315464
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122325620
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 122324527
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-methylimidazole-4-sulfonamide
CID 122325559
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-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122314630
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325341
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325526
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91907142

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 70703471) is N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCNc1nc(C)cc(NCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is MRBOWRSMVZTXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-3-18-17-21-12(2)10-16(22-17)19-6-7-20-27(23,24)13-4-5-14-15(11-13)26-9-8-25-14/h4-5,10-11,20H,3,6-9H2,1-2H3,(H2,18,19,21,22).
What are the key properties of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 393.47 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 70703471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).