N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide

C16H16N4O2S2 — CID 3235369

IUPACN-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cncnc2NCc2cccs2)c1
InChIInChI=1S/C16H16N4O2S2/c1-24(21,22)20-13-5-2-4-12(8-13)15-10-17-11-19-16(15)18-9-14-6-3-7-23-14/h2-8,10-11,20H,9H2,1H3,(H,17,18,19)
InChIKeyRFWQLUFGFRWUCA-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.19
Rot. Bonds6

About N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide

N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 3235369) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide
PubChem CID3235369
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC NameN-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cncnc2NCc2cccs2)c1
InChIInChI=1S/C16H16N4O2S2/c1-24(21,22)20-13-5-2-4-12(8-13)15-10-17-11-19-16(15)18-9-14-6-3-7-23-14/h2-8,10-11,20H,9H2,1H3,(H,17,18,19)
InChIKeyRFWQLUFGFRWUCA-UHFFFAOYSA-N
XLogP3.19
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 90466550
Flt3-IN-17
CID 164627080
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 164620447
7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 164620981
N-[4-[4-[3-(dimethylamino)propylamino]-2-(methylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 76336117
N-(3-methylphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14347006
2-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 24205505
2-(4-methylsulfonylphenyl)-N-[(5-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456591

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide (CID 3235369) is N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cncnc2NCc2cccs2)c1.
What is the InChIKey of N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide?
The InChIKey is RFWQLUFGFRWUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-24(21,22)20-13-5-2-4-12(8-13)15-10-17-11-19-16(15)18-9-14-6-3-7-23-14/h2-8,10-11,20H,9H2,1H3,(H,17,18,19).
What are the key properties of N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide?
N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 360.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(thiophen-2-ylmethylamino)pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3235369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).