N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

C18H20N2O3S2 — CID 7688908

IUPACN-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H20N2O3S2/c1-24-17-10-3-2-9-16(17)19-18(21)14-7-6-8-15(13-14)25(22,23)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,19,21)
InChIKeyJNETYUVYHLDSIB-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.45
Rot. Bonds5

About N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 7688908) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID7688908
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H20N2O3S2/c1-24-17-10-3-2-9-16(17)19-18(21)14-7-6-8-15(13-14)25(22,23)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,19,21)
InChIKeyJNETYUVYHLDSIB-UHFFFAOYSA-N
XLogP3.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26181040
N-(2-tert-butylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 7688667
N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119422102
2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 4094310
3-(azepan-1-ylsulfonyl)-N-(2-phenylphenyl)benzamide
CID 26727547
N-(3-chloro-2-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 118695530
N-(2-methylsulfanylphenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 46689087
3-piperidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2329024
3-(azepan-1-ylsulfonyl)-N-[2-(difluoromethoxy)phenyl]benzamide
CID 7043681
N-ethyl-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 3266532
N-(2-fluoro-4-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26522940
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
CID 2711406

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 7688908) is N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JNETYUVYHLDSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-24-17-10-3-2-9-16(17)19-18(21)14-7-6-8-15(13-14)25(22,23)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,19,21).
What are the key properties of N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 376.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 7688908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).