2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride

C16H18BrCl2N3OS — CID 119452204

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCNC1)c1ccccc1Sc1ccc(Br)cn1
InChIInChI=1S/C16H16BrN3OS.2ClH/c17-11-5-6-15(19-9-11)22-14-4-2-1-3-13(14)16(21)20-12-7-8-18-10-12;;/h1-6,9,12,18H,7-8,10H2,(H,20,21);2*1H
InChIKeySEGUTDXZQMSGPG-UHFFFAOYSA-N
MW451.22 g/mol
LogP3.93
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride (PubChem CID 119452204) has the molecular formula C16H18BrCl2N3OS and a molecular weight of 451.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
PubChem CID119452204
Molecular FormulaC16H18BrCl2N3OS
Molecular Weight451.22 g/mol
Exact Mass448.97
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCNC1)c1ccccc1Sc1ccc(Br)cn1
InChIInChI=1S/C16H16BrN3OS.2ClH/c17-11-5-6-15(19-9-11)22-14-4-2-1-3-13(14)16(21)20-12-7-8-18-10-12;;/h1-6,9,12,18H,7-8,10H2,(H,20,21);2*1H
InChIKeySEGUTDXZQMSGPG-UHFFFAOYSA-N
XLogP3.93
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide
CID 55811408
2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79688478
2-phenylsulfanyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389903
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450087
5-bromo-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine;hydrochloride
CID 71636366
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119450088
4-bromo-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453836
1-(4-bromophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451537
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 55966169
N-pyrrolidin-3-ylquinoxaline-2-carboxamide
CID 113265403
4-bromo-2-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451440
1-(4-bromophenyl)-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119426369

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride (CID 119452204) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride is Cl.Cl.O=C(NC1CCNC1)c1ccccc1Sc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride?
The InChIKey is SEGUTDXZQMSGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3OS.2ClH/c17-11-5-6-15(19-9-11)22-14-4-2-1-3-13(14)16(21)20-12-7-8-18-10-12;;/h1-6,9,12,18H,7-8,10H2,(H,20,21);2*1H.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride has a molecular weight of 451.22 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride is sourced from PubChem (CID 119452204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).