3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide

C16H22ClN5O2S — CID 122295588

IUPAC3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1cc(N(C)C)nc(NCCNS(=O)(=O)c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C16H22ClN5O2S/c1-11-5-6-13(10-14(11)17)25(23,24)19-8-7-18-16-20-12(2)9-15(21-16)22(3)4/h5-6,9-10,19H,7-8H2,1-4H3,(H,18,20,21)
InChIKeySVRIJEGTGGLQSJ-UHFFFAOYSA-N
MW383.91 g/mol
LogP2.20
Rot. Bonds7

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

3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 122295588) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID122295588
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC Name3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1cc(N(C)C)nc(NCCNS(=O)(=O)c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C16H22ClN5O2S/c1-11-5-6-13(10-14(11)17)25(23,24)19-8-7-18-16-20-12(2)9-15(21-16)22(3)4/h5-6,9-10,19H,7-8H2,1-4H3,(H,18,20,21)
InChIKeySVRIJEGTGGLQSJ-UHFFFAOYSA-N
XLogP2.20
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075572
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 122287465
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122295571
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 122295579
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075570
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122295568
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
6-(dimethylamino)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 138646923
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 122324527
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 122253095
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122324754

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (CID 122295588) is 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is Cc1cc(N(C)C)nc(NCCNS(=O)(=O)c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is SVRIJEGTGGLQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2S/c1-11-5-6-13(10-14(11)17)25(23,24)19-8-7-18-16-20-12(2)9-15(21-16)22(3)4/h5-6,9-10,19H,7-8H2,1-4H3,(H,18,20,21).
What are the key properties of 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 383.91 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 122295588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).