2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide

C17H18ClN3O3S2 — CID 46387547

IUPAC2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
SMILESO=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl
InChIInChI=1S/C17H18ClN3O3S2/c18-16-4-3-14(26(23,24)21-6-8-25-9-7-21)10-15(16)17(22)20-12-13-2-1-5-19-11-13/h1-5,10-11H,6-9,12H2,(H,20,22)
InChIKeyVXRBMLLFSWBBHY-UHFFFAOYSA-N
MW411.94 g/mol
LogP2.40
Rot. Bonds5

About 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide

2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide (PubChem CID 46387547) has the molecular formula C17H18ClN3O3S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
PubChem CID46387547
Molecular FormulaC17H18ClN3O3S2
Molecular Weight411.94 g/mol
Exact Mass411.05
IUPAC Name2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
SMILESO=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl
InChIInChI=1S/C17H18ClN3O3S2/c18-16-4-3-14(26(23,24)21-6-8-25-9-7-21)10-15(16)17(22)20-12-13-2-1-5-19-11-13/h1-5,10-11H,6-9,12H2,(H,20,22)
InChIKeyVXRBMLLFSWBBHY-UHFFFAOYSA-N
XLogP2.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
2-chloro-N-(furan-2-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387560
2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387613
N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387607
N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)pyridine-3-carbohydrazide
CID 26641022
2-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 37172492
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-chloro-5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 41311671
5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767784
2-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 31972800
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 92882534
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 30859107

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide (CID 46387547) is 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide is O=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide?
The InChIKey is VXRBMLLFSWBBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S2/c18-16-4-3-14(26(23,24)21-6-8-25-9-7-21)10-15(16)17(22)20-12-13-2-1-5-19-11-13/h1-5,10-11H,6-9,12H2,(H,20,22).
What are the key properties of 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide?
2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide has a molecular weight of 411.94 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 46387547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).