N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

C19H23N5O2S2 — CID 46890387

IUPACN-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C19H23N5O2S2/c1-24(2)12-3-10-21-28(25,26)17-6-4-16(5-7-17)22-19-20-11-8-18(23-19)15-9-13-27-14-15/h4-9,11,13-14,21H,3,10,12H2,1-2H3,(H,20,22,23)
InChIKeyLPTGWJNQHKOQKB-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.18
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide (PubChem CID 46890387) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
PubChem CID46890387
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC NameN-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C19H23N5O2S2/c1-24(2)12-3-10-21-28(25,26)17-6-4-16(5-7-17)22-19-20-11-8-18(23-19)15-9-13-27-14-15/h4-9,11,13-14,21H,3,10,12H2,1-2H3,(H,20,22,23)
InChIKeyLPTGWJNQHKOQKB-UHFFFAOYSA-N
XLogP3.18
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 16747683
CID 16747683
CID 11595939
CID 11595939
CID 11675224
CID 11675224
CID 3120504
CID 3120504
CID 44253325
CID 44253325
CID 11682552
CID 11682552
CID 44253324
CID 44253324
CID 57989641
CID 57989641
CID 57989894
CID 57989894
CID 71562397
CID 71562397
CID 90466550
CID 90466550
CID 24884776
CID 24884776

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide (CID 46890387) is N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The InChIKey is LPTGWJNQHKOQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-24(2)12-3-10-21-28(25,26)17-6-4-16(5-7-17)22-19-20-11-8-18(23-19)15-9-13-27-14-15/h4-9,11,13-14,21H,3,10,12H2,1-2H3,(H,20,22,23).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide has a molecular weight of 417.56 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 46890387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).