3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide

C16H19N3O3S — CID 39660374

IUPAC3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCc2cccnc2N(C)C)c1
InChIInChI=1S/C16H19N3O3S/c1-12(20)13-6-4-8-15(10-13)23(21,22)18-11-14-7-5-9-17-16(14)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyYQRVIEZBFGTROD-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.83
Rot. Bonds6

About 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide

3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide (PubChem CID 39660374) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide
PubChem CID39660374
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCc2cccnc2N(C)C)c1
InChIInChI=1S/C16H19N3O3S/c1-12(20)13-6-4-8-15(10-13)23(21,22)18-11-14-7-5-9-17-16(14)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyYQRVIEZBFGTROD-UHFFFAOYSA-N
XLogP1.83
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 39660538
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 39660540
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56545917
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide
CID 55691577
2-chloro-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide
CID 39660340
N,N-dimethyl-3-(quinolin-4-ylmethylsulfamoyl)benzamide
CID 77081152
3-acetyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 110780749
3-acetyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide
CID 72719573
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]benzenesulfonamide
CID 122252827
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide (CID 39660374) is 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCc2cccnc2N(C)C)c1.
What is the InChIKey of 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is YQRVIEZBFGTROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12(20)13-6-4-8-15(10-13)23(21,22)18-11-14-7-5-9-17-16(14)19(2)3/h4-10,18H,11H2,1-3H3.
What are the key properties of 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide?
3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 333.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 39660374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).