2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide

C17H24ClN3O3S2 — CID 46387613

IUPAC2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCN1CCCC1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl
InChIInChI=1S/C17H24ClN3O3S2/c18-16-4-3-14(26(23,24)21-9-11-25-12-10-21)13-15(16)17(22)19-5-8-20-6-1-2-7-20/h3-4,13H,1-2,5-12H2,(H,19,22)
InChIKeyYYDBHVVSMONYQK-UHFFFAOYSA-N
MW417.98 g/mol
LogP1.90
Rot. Bonds6

About 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide

2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide (PubChem CID 46387613) has the molecular formula C17H24ClN3O3S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
PubChem CID46387613
Molecular FormulaC17H24ClN3O3S2
Molecular Weight417.98 g/mol
Exact Mass417.09
IUPAC Name2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCN1CCCC1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl
InChIInChI=1S/C17H24ClN3O3S2/c18-16-4-3-14(26(23,24)21-9-11-25-12-10-21)13-15(16)17(22)19-5-8-20-6-1-2-7-20/h3-4,13H,1-2,5-12H2,(H,19,22)
InChIKeyYYDBHVVSMONYQK-UHFFFAOYSA-N
XLogP1.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387623
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
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5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
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N-[2-(azepan-1-yl)ethyl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 46387530
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 46387400
5-amino-2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62636573
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 92882534
2-chloro-N-(furan-2-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387560

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide (CID 46387613) is 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide is O=C(NCCN1CCCC1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide?
The InChIKey is YYDBHVVSMONYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S2/c18-16-4-3-14(26(23,24)21-9-11-25-12-10-21)13-15(16)17(22)19-5-8-20-6-1-2-7-20/h3-4,13H,1-2,5-12H2,(H,19,22).
What are the key properties of 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide?
2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide has a molecular weight of 417.98 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 46387613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).