4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide

C18H20N2OS — CID 119453539

IUPAC4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide
SMILESO=C(NC1CCNC1)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C18H20N2OS/c21-18(20-16-10-11-19-12-16)15-6-8-17(9-7-15)22-13-14-4-2-1-3-5-14/h1-9,16,19H,10-13H2,(H,20,21)
InChIKeySLFCGQQOMYXNAP-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.07
Rot. Bonds5

About 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide

4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide (PubChem CID 119453539) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide
PubChem CID119453539
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide
SMILESO=C(NC1CCNC1)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C18H20N2OS/c21-18(20-16-10-11-19-12-16)15-6-8-17(9-7-15)22-13-14-4-2-1-3-5-14/h1-9,16,19H,10-13H2,(H,20,21)
InChIKeySLFCGQQOMYXNAP-UHFFFAOYSA-N
XLogP3.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689710
N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119449836
cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120678421
N-piperidin-3-ylbenzamide
CID 22017045
2-phenyl-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 79688083
4-hydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689032
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775
4-(phenylsulfanylmethyl)-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119464249
4-bromo-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453836
4-acetyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449499
N-pyrrolidin-3-yl-4-pyrrol-1-ylbenzamide
CID 82176966
4-(phenylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448903

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide (CID 119453539) is 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide is O=C(NC1CCNC1)c1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide?
The InChIKey is SLFCGQQOMYXNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-18(20-16-10-11-19-12-16)15-6-8-17(9-7-15)22-13-14-4-2-1-3-5-14/h1-9,16,19H,10-13H2,(H,20,21).
What are the key properties of 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide?
4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide has a molecular weight of 312.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119453539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).