2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide

C23H30ClN3O3S — CID 53321933

IUPAC2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide
SMILESCCC[35S](=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2c(N)cccc2Cl)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)21-19(24)10-7-11-20(21)25/h4-11,17H,3,12-16,25H2,1-2H3,(H,26,28)/t17-/m0/s1/i31+3
InChIKeyCPNFHRRINJHHNO-BMHXGNRYSA-N
MW466.93 g/mol
LogP3.81
Rot. Bonds7

About 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide

2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide (PubChem CID 53321933) has the molecular formula C23H30ClN3O3S and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide
PubChem CID53321933
Molecular FormulaC23H30ClN3O3S
Molecular Weight466.93 g/mol
Exact Mass466.17
IUPAC Name2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide
SMILESCCC[35S](=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2c(N)cccc2Cl)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)21-19(24)10-7-11-20(21)25/h4-11,17H,3,12-16,25H2,1-2H3,(H,26,28)/t17-/m0/s1/i31+3
InChIKeyCPNFHRRINJHHNO-BMHXGNRYSA-N
XLogP3.81
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-Butyl)-N-[2-chloro-4-(methylsulfonamido)benzyl]benzamide
CID 137631891
N-(2-chlorobenzyl)-2-[methyl(phenylsulfonyl)amino]benzamide
CID 1019165
2,4-dichloro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 11363702
2-amino-6-chloro-N-((4-phenyl-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11454048
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
CID 54764429
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide
CID 54764696
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764945
2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide
CID 58561955
2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide
CID 71719908
2-amino-6-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117897542
2-amino-6-chloro-N-[[1-[4-(2-methylpropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117897772
2-amino-6-chloro-N-[[1-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117897992

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide?
The IUPAC name of 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide (CID 53321933) is 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide is CCC[35S](=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2c(N)cccc2Cl)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide?
The InChIKey is CPNFHRRINJHHNO-BMHXGNRYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)21-19(24)10-7-11-20(21)25/h4-11,17H,3,12-16,25H2,1-2H3,(H,26,28)/t17-/m0/s1/i31+3.
What are the key properties of 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide?
2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide has a molecular weight of 466.93 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[(1S)-1-(4-phenyl-1-propyl(35S)sulfonylpiperidin-4-yl)ethyl](35S)benzamide is sourced from PubChem (CID 53321933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).