4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide

C21H26N2O4S — CID 9300374

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CO)c3)cc2)C1
InChIInChI=1S/C21H26N2O4S/c1-15-10-16(2)13-23(12-15)28(26,27)20-8-6-18(7-9-20)21(25)22-19-5-3-4-17(11-19)14-24/h3-9,11,15-16,24H,10,12-14H2,1-2H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyJWXQDGJJAKSXGP-HZPDHXFCSA-N
MW402.52 g/mol
LogP3.10
Rot. Bonds5

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide (PubChem CID 9300374) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide
PubChem CID9300374
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CO)c3)cc2)C1
InChIInChI=1S/C21H26N2O4S/c1-15-10-16(2)13-23(12-15)28(26,27)20-8-6-18(7-9-20)21(25)22-19-5-3-4-17(11-19)14-24/h3-9,11,15-16,24H,10,12-14H2,1-2H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyJWXQDGJJAKSXGP-HZPDHXFCSA-N
XLogP3.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide
CID 8761875
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
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55614368
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
CID 55677091
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzamide
CID 55610264
N-(1,3-benzodioxol-5-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2634707
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46424040
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 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide (CID 9300374) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CO)c3)cc2)C1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide?
The InChIKey is JWXQDGJJAKSXGP-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-10-16(2)13-23(12-15)28(26,27)20-8-6-18(7-9-20)21(25)22-19-5-3-4-17(11-19)14-24/h3-9,11,15-16,24H,10,12-14H2,1-2H3,(H,22,25)/t15-,16-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide has a molecular weight of 402.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide is sourced from PubChem (CID 9300374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).