N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide

C22H29N3O3S — CID 100622287

IUPACN-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)c1
InChIInChI=1S/C22H29N3O3S/c1-16-6-5-13-25(15-16)20-11-9-18(10-12-20)17(2)24-22(26)19-7-4-8-21(14-19)29(27,28)23-3/h4,7-12,14,16-17,23H,5-6,13,15H2,1-3H3,(H,24,26)/t16-,17-/m1/s1
InChIKeyUINILNVMSWHSLE-IAGOWNOFSA-N
MW415.56 g/mol
LogP3.32
Rot. Bonds6

About N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide

N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide (PubChem CID 100622287) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide
PubChem CID100622287
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)c1
InChIInChI=1S/C22H29N3O3S/c1-16-6-5-13-25(15-16)20-11-9-18(10-12-20)17(2)24-22(26)19-7-4-8-21(14-19)29(27,28)23-3/h4,7-12,14,16-17,23H,5-6,13,15H2,1-3H3,(H,24,26)/t16-,17-/m1/s1
InChIKeyUINILNVMSWHSLE-IAGOWNOFSA-N
XLogP3.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125076333
3-(dimethylsulfamoyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626406
3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626425
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
CID 125042570
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]pyridine-3-carboxamide
CID 100629639
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
CID 125043990
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100679666
N-[1-(4-tert-butylphenyl)ethyl]-3-(methylsulfamoyl)benzamide
CID 133231293

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide?
The IUPAC name of N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide (CID 100622287) is N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide.
What is the SMILES notation for N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide?
The canonical SMILES for N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)c1.
What is the InChIKey of N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide?
The InChIKey is UINILNVMSWHSLE-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-6-5-13-25(15-16)20-11-9-18(10-12-20)17(2)24-22(26)19-7-4-8-21(14-19)29(27,28)23-3/h4,7-12,14,16-17,23H,5-6,13,15H2,1-3H3,(H,24,26)/t16-,17-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide?
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide has a molecular weight of 415.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide is sourced from PubChem (CID 100622287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).