4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide

C15H18N4O3S — CID 122322642

IUPAC4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1
InChIInChI=1S/C15H18N4O3S/c1-11(20)12-4-6-13(7-5-12)23(21,22)17-10-14-16-9-8-15(18-14)19(2)3/h4-9,17H,10H2,1-3H3
InChIKeyMIBRHEKPXAZAIY-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.22
Rot. Bonds6

About 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide

4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide (PubChem CID 122322642) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide
PubChem CID122322642
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1
InChIInChI=1S/C15H18N4O3S/c1-11(20)12-4-6-13(7-5-12)23(21,22)17-10-14-16-9-8-15(18-14)19(2)3/h4-9,17H,10H2,1-3H3
InChIKeyMIBRHEKPXAZAIY-UHFFFAOYSA-N
XLogP1.22
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzamide
CID 122322625
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 91967076
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
CID 122322701
4-acetyl-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64529323
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-4-methylbenzamide
CID 91967035
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]pyrrolidine-1-sulfonamide
CID 122322703
1-(3,5-difluorophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]methanesulfonamide
CID 122322658
3-acetyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318630
4-acetyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 86825342
4-acetyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 110660491
4-acetyl-N-[(6-methylpyridazin-3-yl)methyl]benzenesulfonamide
CID 110738040
4-acetyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3783005

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide (CID 122322642) is 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1.
What is the InChIKey of 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide?
The InChIKey is MIBRHEKPXAZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-11(20)12-4-6-13(7-5-12)23(21,22)17-10-14-16-9-8-15(18-14)19(2)3/h4-9,17H,10H2,1-3H3.
What are the key properties of 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide?
4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 122322642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).