2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

C19H22N2O4S2 — CID 1077849

IUPAC2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCOc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-25-18-13-15(26-2)7-10-17(18)19(22)20-14-5-8-16(9-6-14)27(23,24)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22)
InChIKeyNCMBSNRYHRFMFK-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.45
Rot. Bonds6

About 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 1077849) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID1077849
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESCOc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-25-18-13-15(26-2)7-10-17(18)19(22)20-14-5-8-16(9-6-14)27(23,24)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22)
InChIKeyNCMBSNRYHRFMFK-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 1077849) is 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide is COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is NCMBSNRYHRFMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-25-18-13-15(26-2)7-10-17(18)19(22)20-14-5-8-16(9-6-14)27(23,24)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22).
What are the key properties of 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 406.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 1077849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).