3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

C23H31N3O3S — CID 125042413

IUPAC3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESCc1c(NS(C)(=O)=O)cccc1C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C23H31N3O3S/c1-16-7-6-14-26(15-16)20-12-10-19(11-13-20)18(3)24-23(27)21-8-5-9-22(17(21)2)25-30(4,28)29/h5,8-13,16,18,25H,6-7,14-15H2,1-4H3,(H,24,27)/t16-,18-/m0/s1
InChIKeyYMLFCBRNRCRAGK-WMZOPIPTSA-N
MW429.59 g/mol
LogP4.09
Rot. Bonds6

About 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (PubChem CID 125042413) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
PubChem CID125042413
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESCc1c(NS(C)(=O)=O)cccc1C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C23H31N3O3S/c1-16-7-6-14-26(15-16)20-12-10-19(11-13-20)18(3)24-23(27)21-8-5-9-22(17(21)2)25-30(4,28)29/h5,8-13,16,18,25H,6-7,14-15H2,1-4H3,(H,24,27)/t16-,18-/m0/s1
InChIKeyYMLFCBRNRCRAGK-WMZOPIPTSA-N
XLogP4.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.09
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

4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
3-(methanesulfonamido)-2-methyl-N-propan-2-ylbenzamide
CID 41454413
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]-3-(methylsulfamoyl)benzamide
CID 100622287
2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 99994549
2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
N-[1-(4-ethoxyphenyl)ethyl]-3-(methanesulfonamido)-2-methylbenzamide
CID 43907517
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
4-chloro-2-fluoro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 133219418

Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The IUPAC name of 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (CID 125042413) is 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is Cc1c(NS(C)(=O)=O)cccc1C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1.
What is the InChIKey of 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The InChIKey is YMLFCBRNRCRAGK-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-16-7-6-14-26(15-16)20-12-10-19(11-13-20)18(3)24-23(27)21-8-5-9-22(17(21)2)25-30(4,28)29/h5,8-13,16,18,25H,6-7,14-15H2,1-4H3,(H,24,27)/t16-,18-/m0/s1.
What are the key properties of 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide has a molecular weight of 429.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)-2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 125042413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).