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

C18H21N5O2S2 — CID 46890320

IUPACN-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C18H21N5O2S2/c1-23(2)11-10-20-27(24,25)16-5-3-15(4-6-16)21-18-19-9-7-17(22-18)14-8-12-26-13-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,19,21,22)
InChIKeyAUZFWDQAVYWVTD-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.79
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide (PubChem CID 46890320) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
PubChem CID46890320
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C18H21N5O2S2/c1-23(2)11-10-20-27(24,25)16-5-3-15(4-6-16)21-18-19-9-7-17(22-18)14-8-12-26-13-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,19,21,22)
InChIKeyAUZFWDQAVYWVTD-UHFFFAOYSA-N
XLogP2.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide with MolForge

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Related Compounds

4-(2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)-2-pyrimidinamine
CID 16747683
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzenesulfonamide
CID 3120504
3-(5-Cyano-4-(4-methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 44253325
4-(5-Cyano-4-(4-methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 44253324
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 90466550
Flt3-IN-17
CID 164627080
CDK Inhibitor, 4
CID 11560195
CDK Inhibitor, 8
CID 11661098
CDK Inhibitor, 2
CID 11696791
4-[[4-[2-(Methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71562397
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164609988

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide (CID 46890320) is N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The InChIKey is AUZFWDQAVYWVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-23(2)11-10-20-27(24,25)16-5-3-15(4-6-16)21-18-19-9-7-17(22-18)14-8-12-26-13-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,19,21,22).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide has a molecular weight of 403.53 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[(4-thiophen-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 46890320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).