3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide

C21H20N4O2S2 — CID 159977633

IUPAC3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
SMILESC#Cc1cccc(Cc2cc(Nc3cc(S(=O)(=O)NC)ccc3SC)ncn2)c1
InChIInChI=1S/C21H20N4O2S2/c1-4-15-6-5-7-16(10-15)11-17-12-21(24-14-23-17)25-19-13-18(29(26,27)22-2)8-9-20(19)28-3/h1,5-10,12-14,22H,11H2,2-3H3,(H,23,24,25)
InChIKeyOFIYEERSRAJTAG-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.42
Rot. Bonds7

About 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide

3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide (PubChem CID 159977633) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
PubChem CID159977633
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
SMILESC#Cc1cccc(Cc2cc(Nc3cc(S(=O)(=O)NC)ccc3SC)ncn2)c1
InChIInChI=1S/C21H20N4O2S2/c1-4-15-6-5-7-16(10-15)11-17-12-21(24-14-23-17)25-19-13-18(29(26,27)22-2)8-9-20(19)28-3/h1,5-10,12-14,22H,11H2,2-3H3,(H,23,24,25)
InChIKeyOFIYEERSRAJTAG-UHFFFAOYSA-N
XLogP3.42
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide (CID 159977633) is 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide is C#Cc1cccc(Cc2cc(Nc3cc(S(=O)(=O)NC)ccc3SC)ncn2)c1.
What is the InChIKey of 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The InChIKey is OFIYEERSRAJTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-4-15-6-5-7-16(10-15)11-17-12-21(24-14-23-17)25-19-13-18(29(26,27)22-2)8-9-20(19)28-3/h1,5-10,12-14,22H,11H2,2-3H3,(H,23,24,25).
What are the key properties of 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide?
3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide has a molecular weight of 424.55 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 159977633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).