N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C19H27N3O3S — CID 50944716

IUPACN-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC4CCC3C4)c2)CC1
InChIInChI=1S/C19H27N3O3S/c1-21-7-9-22(10-8-21)26(24,25)17-4-2-3-16(13-17)19(23)20-18-12-14-5-6-15(18)11-14/h2-4,13-15,18H,5-12H2,1H3,(H,20,23)
InChIKeyBJWLVHCIISQFOO-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.54
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 50944716) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID50944716
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC4CCC3C4)c2)CC1
InChIInChI=1S/C19H27N3O3S/c1-21-7-9-22(10-8-21)26(24,25)17-4-2-3-16(13-17)19(23)20-18-12-14-5-6-15(18)11-14/h2-4,13-15,18H,5-12H2,1H3,(H,20,23)
InChIKeyBJWLVHCIISQFOO-UHFFFAOYSA-N
XLogP1.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(methylsulfamoyl)benzamide
CID 100619770
N-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylsulfamoyl)benzamide
CID 133231330
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(dimethylsulfamoyl)benzamide
CID 125073112
N-(1-methylpiperidin-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 50947164
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-fluorobenzamide
CID 100580644
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 40635286
5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide
CID 53281767
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 11919731
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 50944716) is N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC4CCC3C4)c2)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is BJWLVHCIISQFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-21-7-9-22(10-8-21)26(24,25)17-4-2-3-16(13-17)19(23)20-18-12-14-5-6-15(18)11-14/h2-4,13-15,18H,5-12H2,1H3,(H,20,23).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 377.51 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 50944716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).