3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide

C22H28N2O3S — CID 40896968

IUPAC3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C1
InChIInChI=1S/C22H28N2O3S/c1-16-12-17(2)15-24(14-16)28(26,27)21-11-7-10-20(13-21)22(25)23-18(3)19-8-5-4-6-9-19/h4-11,13,16-18H,12,14-15H2,1-3H3,(H,23,25)/t16-,17-,18+/m1/s1
InChIKeyITFSGQGJEIKVQS-KURKYZTESA-N
MW400.54 g/mol
LogP3.84
Rot. Bonds5

About 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide

3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 40896968) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
PubChem CID40896968
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C1
InChIInChI=1S/C22H28N2O3S/c1-16-12-17(2)15-24(14-16)28(26,27)21-11-7-10-20(13-21)22(25)23-18(3)19-8-5-4-6-9-19/h4-11,13,16-18H,12,14-15H2,1-3H3,(H,23,25)/t16-,17-,18+/m1/s1
InChIKeyITFSGQGJEIKVQS-KURKYZTESA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 16548256
3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 109063452
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 166350421
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 26048394
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 60620449
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 55621152
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
CID 97201245
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 45354544

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide (CID 40896968) is 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C1.
What is the InChIKey of 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is ITFSGQGJEIKVQS-KURKYZTESA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-12-17(2)15-24(14-16)28(26,27)21-11-7-10-20(13-21)22(25)23-18(3)19-8-5-4-6-9-19/h4-11,13,16-18H,12,14-15H2,1-3H3,(H,23,25)/t16-,17-,18+/m1/s1.
What are the key properties of 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide?
3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 400.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 40896968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).