N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C22H27N3O4S — CID 55614368

IUPACN-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(CC(N)=O)cc3)cc2)C1
InChIInChI=1S/C22H27N3O4S/c1-15-11-16(2)14-25(13-15)30(28,29)20-9-5-18(6-10-20)22(27)24-19-7-3-17(4-8-19)12-21(23)26/h3-10,15-16H,11-14H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyQUZGRNRYZXMMQE-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.63
Rot. Bonds6

About N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 55614368) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID55614368
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(CC(N)=O)cc3)cc2)C1
InChIInChI=1S/C22H27N3O4S/c1-15-11-16(2)14-25(13-15)30(28,29)20-9-5-18(6-10-20)22(27)24-19-7-3-17(4-8-19)12-21(23)26/h3-10,15-16H,11-14H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyQUZGRNRYZXMMQE-UHFFFAOYSA-N
XLogP2.63
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 4557243
N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18266563
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 3909763
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide
CID 9300374
N-(1,3-benzodioxol-5-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2634707
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]furan-3-carboxamide
CID 46647395
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 41209438

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 55614368) is N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(CC(N)=O)cc3)cc2)C1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is QUZGRNRYZXMMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15-11-16(2)14-25(13-15)30(28,29)20-9-5-18(6-10-20)22(27)24-19-7-3-17(4-8-19)12-21(23)26/h3-10,15-16H,11-14H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 429.54 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55614368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).