3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide

C27H35N3O3S — CID 4566777

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CC2CCC1C2
InChIInChI=1S/C27H35N3O3S/c1-20(26-17-22-10-11-23(26)16-22)28-27(31)24-8-5-9-25(18-24)34(32,33)30-14-12-29(13-15-30)19-21-6-3-2-4-7-21/h2-9,18,20,22-23,26H,10-17,19H2,1H3,(H,28,31)
InChIKeyMWYQDKBTXJRUJO-UHFFFAOYSA-N
MW481.66 g/mol
LogP3.75
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide (PubChem CID 4566777) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
PubChem CID4566777
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CC2CCC1C2
InChIInChI=1S/C27H35N3O3S/c1-20(26-17-22-10-11-23(26)16-22)28-27(31)24-8-5-9-25(18-24)34(32,33)30-14-12-29(13-15-30)19-21-6-3-2-4-7-21/h2-9,18,20,22-23,26H,10-17,19H2,1H3,(H,28,31)
InChIKeyMWYQDKBTXJRUJO-UHFFFAOYSA-N
XLogP3.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 129376512
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 98301719
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 129376535
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98399060
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 99848693
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 98286297
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 98286296
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide
CID 93472982
3-(4-benzylpiperazin-1-yl)sulfonyl-N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 55608837
1-(3-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 46561024

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide (CID 4566777) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CC2CCC1C2.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide?
The InChIKey is MWYQDKBTXJRUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-20(26-17-22-10-11-23(26)16-22)28-27(31)24-8-5-9-25(18-24)34(32,33)30-14-12-29(13-15-30)19-21-6-3-2-4-7-21/h2-9,18,20,22-23,26H,10-17,19H2,1H3,(H,28,31).
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide has a molecular weight of 481.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide is sourced from PubChem (CID 4566777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).