3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C17H22BrNO3S — CID 5239351

IUPAC3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1
InChIInChI=1S/C17H22BrNO3S/c18-15-6-8-16(9-7-15)23(21,22)13-11-17(20)19-12-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H,19,20)
InChIKeyCMDFMSSOVSASKI-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.62
Rot. Bonds7

About 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 5239351) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID5239351
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1
InChIInChI=1S/C17H22BrNO3S/c18-15-6-8-16(9-7-15)23(21,22)13-11-17(20)19-12-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H,19,20)
InChIKeyCMDFMSSOVSASKI-UHFFFAOYSA-N
XLogP3.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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3-(4-bromophenyl)sulfonyl-N-[2-(2-ethylpiperidin-1-yl)ethyl]propanamide
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3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide
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CID 3238751
3-(4-bromophenyl)sulfonyl-N-cycloheptylpropanamide
CID 3261893
3-[(4-bromophenyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 3353638
3-[(4-bromophenyl)sulfonyl]-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 3456811
3-[(4-bromophenyl)sulfonyl]-N-(4-methylbenzyl)propanamide
CID 4293406
1-(Azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one
CID 4691630
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-[(4-bromophenyl)sulfonyl]propanamide
CID 3420390

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 5239351) is 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide is O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is CMDFMSSOVSASKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c18-15-6-8-16(9-7-15)23(21,22)13-11-17(20)19-12-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H,19,20).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 400.34 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 5239351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).