4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide

C17H18N2O5S2 — CID 42362615

IUPAC4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H18N2O5S2/c20-17(19-11-14-3-1-2-9-18-14)13-4-6-15(7-5-13)26(23,24)16-8-10-25(21,22)12-16/h1-7,9,16H,8,10-12H2,(H,19,20)/t16-/m0/s1
InChIKeyJJZKTOJZTRDELU-INIZCTEOSA-N
MW394.47 g/mol
LogP0.97
Rot. Bonds5

About 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide

4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 42362615) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID42362615
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H18N2O5S2/c20-17(19-11-14-3-1-2-9-18-14)13-4-6-15(7-5-13)26(23,24)16-8-10-25(21,22)12-16/h1-7,9,16H,8,10-12H2,(H,19,20)/t16-/m0/s1
InChIKeyJJZKTOJZTRDELU-INIZCTEOSA-N
XLogP0.97
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-methylpropyl)benzamide
CID 42362463
N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42362901
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42362889
2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 86907941
4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 8880641
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 8880611
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 42362990
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
CID 143484238
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108379
4-[(2-fluorophenyl)methylsulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 109060757
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 5073703

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 42362615) is 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is JJZKTOJZTRDELU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c20-17(19-11-14-3-1-2-9-18-14)13-4-6-15(7-5-13)26(23,24)16-8-10-25(21,22)12-16/h1-7,9,16H,8,10-12H2,(H,19,20)/t16-/m0/s1.
What are the key properties of 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide?
4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 394.47 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 42362615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).