N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide

C25H33N3O4S — CID 100679666

IUPACN-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1
InChIInChI=1S/C25H33N3O4S/c1-19-4-3-13-27(18-19)23-9-5-21(6-10-23)20(2)26-25(29)22-7-11-24(12-8-22)33(30,31)28-14-16-32-17-15-28/h5-12,19-20H,3-4,13-18H2,1-2H3,(H,26,29)/t19-,20-/m1/s1
InChIKeyXAEXGRNVNQQTJN-WOJBJXKFSA-N
MW471.62 g/mol
LogP3.43
Rot. Bonds6

About N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide

N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 100679666) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID100679666
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1
InChIInChI=1S/C25H33N3O4S/c1-19-4-3-13-27(18-19)23-9-5-21(6-10-23)20(2)26-25(29)22-7-11-24(12-8-22)33(30,31)28-14-16-32-17-15-28/h5-12,19-20H,3-4,13-18H2,1-2H3,(H,26,29)/t19-,20-/m1/s1
InChIKeyXAEXGRNVNQQTJN-WOJBJXKFSA-N
XLogP3.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100678969
1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide
CID 125075141
4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125044162
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide
CID 100622287
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 7536036
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
CID 125043990
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-propoxybenzamide
CID 125044064
3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125076333
3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626425
3-(dimethylsulfamoyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626406

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide (CID 100679666) is N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide is C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1.
What is the InChIKey of N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is XAEXGRNVNQQTJN-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-19-4-3-13-27(18-19)23-9-5-21(6-10-23)20(2)26-25(29)22-7-11-24(12-8-22)33(30,31)28-14-16-32-17-15-28/h5-12,19-20H,3-4,13-18H2,1-2H3,(H,26,29)/t19-,20-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 471.62 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 100679666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).