2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide

C22H18BrN3O2S — CID 55811408

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide
SMILESO=C(NC1CC1)c1cccc(NC(=O)c2ccccc2Sc2ccc(Br)cn2)c1
InChIInChI=1S/C22H18BrN3O2S/c23-15-8-11-20(24-13-15)29-19-7-2-1-6-18(19)22(28)26-17-5-3-4-14(12-17)21(27)25-16-9-10-16/h1-8,11-13,16H,9-10H2,(H,25,27)(H,26,28)
InChIKeyAKVNLOFYZSJOJO-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.14
Rot. Bonds6

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide (PubChem CID 55811408) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide
PubChem CID55811408
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide
SMILESO=C(NC1CC1)c1cccc(NC(=O)c2ccccc2Sc2ccc(Br)cn2)c1
InChIInChI=1S/C22H18BrN3O2S/c23-15-8-11-20(24-13-15)29-19-7-2-1-6-18(19)22(28)26-17-5-3-4-14(12-17)21(27)25-16-9-10-16/h1-8,11-13,16H,9-10H2,(H,25,27)(H,26,28)
InChIKeyAKVNLOFYZSJOJO-UHFFFAOYSA-N
XLogP5.14
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3-methylsulfanylphenyl)benzamide
CID 55811010
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 119452204
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(4-methylsulfonylphenyl)benzamide
CID 52659798
N-cyclopropyl-3-[(2,2-diphenylacetyl)amino]benzamide
CID 16567529
N-[3-(cycloheptylcarbamoyl)phenyl]-2-iodobenzamide
CID 68778177
4-N-(3-bromophenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043419
N-[3-(cyclopropylcarbamoyl)phenyl]-2-(difluoromethoxy)benzamide
CID 27447613
3-[[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]acetyl]amino]-N-cyclopropylbenzamide
CID 37408790
2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 26993785
N-cyclohexyl-3-[(2,2-diphenylacetyl)amino]benzamide
CID 2239978
3-(carbamoylamino)-N-cyclopropylbenzamide
CID 9210111
3-[[(2S)-2-aminopropanoyl]amino]-N-cyclopropylbenzamide
CID 78969031

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide (CID 55811408) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide is O=C(NC1CC1)c1cccc(NC(=O)c2ccccc2Sc2ccc(Br)cn2)c1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide?
The InChIKey is AKVNLOFYZSJOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c23-15-8-11-20(24-13-15)29-19-7-2-1-6-18(19)22(28)26-17-5-3-4-14(12-17)21(27)25-16-9-10-16/h1-8,11-13,16H,9-10H2,(H,25,27)(H,26,28).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide has a molecular weight of 468.38 g/mol, XLogP of 5.14, 6 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-[3-(cyclopropylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 55811408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).