2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

C20H24ClN3O3S — CID 119451413

IUPAC2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)NC2CCNC2)c1.Cl
InChIInChI=1S/C20H23N3O3S.ClH/c1-26-16-6-4-5-14(11-16)22-19(24)13-27-18-8-3-2-7-17(18)20(25)23-15-9-10-21-12-15;/h2-8,11,15,21H,9-10,12-13H2,1H3,(H,22,24)(H,23,25);1H
InChIKeyRLSUJAXZNIRODM-UHFFFAOYSA-N
MW421.95 g/mol
LogP2.94
Rot. Bonds7

About 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119451413) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119451413
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)NC2CCNC2)c1.Cl
InChIInChI=1S/C20H23N3O3S.ClH/c1-26-16-6-4-5-14(11-16)22-19(24)13-27-18-8-3-2-7-17(18)20(25)23-15-9-10-21-12-15;/h2-8,11,15,21H,9-10,12-13H2,1H3,(H,22,24)(H,23,25);1H
InChIKeyRLSUJAXZNIRODM-UHFFFAOYSA-N
XLogP2.94
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxyanilino)-N-pyrrolidin-3-ylbenzamide
CID 119449915
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450087
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42977856
2-(3-methoxyphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453540
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119450088
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-pyrrolidin-3-ylbenzamide
CID 119452649
N-(3-methoxyphenyl)-2-[2-(3-methylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 119578115
2-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 17488278
N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 29175162
N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 112789572
N-(2,4-dimethylphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26915197

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119451413) is 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is COc1cccc(NC(=O)CSc2ccccc2C(=O)NC2CCNC2)c1.Cl.
What is the InChIKey of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is RLSUJAXZNIRODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S.ClH/c1-26-16-6-4-5-14(11-16)22-19(24)13-27-18-8-3-2-7-17(18)20(25)23-15-9-10-21-12-15;/h2-8,11,15,21H,9-10,12-13H2,1H3,(H,22,24)(H,23,25);1H.
What are the key properties of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 421.95 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119451413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).