2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide

C20H24N2O4S2 — CID 28590879

IUPAC2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCSc1ccccc1
InChIInChI=1S/C20H24N2O4S2/c1-26-19-10-9-17(28(24,25)22-12-5-6-13-22)15-18(19)20(23)21-11-14-27-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,21,23)
InChIKeyWNNSVWWFLXMSPR-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.00
Rot. Bonds8

About 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide

2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 28590879) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID28590879
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCSc1ccccc1
InChIInChI=1S/C20H24N2O4S2/c1-26-19-10-9-17(28(24,25)22-12-5-6-13-22)15-18(19)20(23)21-11-14-27-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,21,23)
InChIKeyWNNSVWWFLXMSPR-UHFFFAOYSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.00
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

2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 9482877
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407925
2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28590998
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 18108936
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119430958
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
2-chloro-N-[2-(4-chlorophenyl)sulfanylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26374148
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-phenylpropyl]benzamide
CID 92672265
2-methoxy-N-[(4-methylphenyl)-phenylmethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43908141
2-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 93486304

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide (CID 28590879) is 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCSc1ccccc1.
What is the InChIKey of 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is WNNSVWWFLXMSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-26-19-10-9-17(28(24,25)22-12-5-6-13-22)15-18(19)20(23)21-11-14-27-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,21,23).
What are the key properties of 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 420.56 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 28590879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).