N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide

C22H28ClN3O3S2 — CID 46387607

IUPACN-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide
SMILESCN(CCCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl)Cc1ccccc1
InChIInChI=1S/C22H28ClN3O3S2/c1-25(17-18-6-3-2-4-7-18)11-5-10-24-22(27)20-16-19(8-9-21(20)23)31(28,29)26-12-14-30-15-13-26/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,24,27)
InChIKeyQLYRFVKDCLGVKK-UHFFFAOYSA-N
MW482.07 g/mol
LogP3.33
Rot. Bonds9

About N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide

N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide (PubChem CID 46387607) has the molecular formula C22H28ClN3O3S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide
PubChem CID46387607
Molecular FormulaC22H28ClN3O3S2
Molecular Weight482.07 g/mol
Exact Mass481.13
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide
SMILESCN(CCCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl)Cc1ccccc1
InChIInChI=1S/C22H28ClN3O3S2/c1-25(17-18-6-3-2-4-7-18)11-5-10-24-22(27)20-16-19(8-9-21(20)23)31(28,29)26-12-14-30-15-13-26/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,24,27)
InChIKeyQLYRFVKDCLGVKK-UHFFFAOYSA-N
XLogP3.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27831858
2-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387623
2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387613
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
2-chloro-5-morpholin-4-ylsulfonyl-N-(4-phenylbutyl)benzamide
CID 17484284
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24660007
2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387547
4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
CID 52570185
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
2-chloro-5-morpholin-4-ylsulfonyl-N-(2-phenylethyl)benzamide
CID 27670888
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-chloro-N-(furan-2-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387560

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide (CID 46387607) is N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide is CN(CCCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide?
The InChIKey is QLYRFVKDCLGVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S2/c1-25(17-18-6-3-2-4-7-18)11-5-10-24-22(27)20-16-19(8-9-21(20)23)31(28,29)26-12-14-30-15-13-26/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,24,27).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide?
N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide has a molecular weight of 482.07 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-2-chloro-5-thiomorpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 46387607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).