2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide

C21H33N3O3S — CID 51687104

IUPAC2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESC[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-17-8-7-9-18(2)24(17)28(26,27)20-12-10-19(11-13-20)22-21(25)16-23-14-5-3-4-6-15-23/h10-13,17-18H,3-9,14-16H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
InChIKeyYGDBYGJITSLPBV-QZTJIDSGSA-N
MW407.58 g/mol
LogP3.45
Rot. Bonds5

About 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide

2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 51687104) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID51687104
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESC[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-17-8-7-9-18(2)24(17)28(26,27)20-12-10-19(11-13-20)22-21(25)16-23-14-5-3-4-6-15-23/h10-13,17-18H,3-9,14-16H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
InChIKeyYGDBYGJITSLPBV-QZTJIDSGSA-N
XLogP3.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 1152741
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 55409696
2-(azepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 732235
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea
CID 40952612
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603455
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406251
1-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525391
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525392
N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 26712109
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-2-piperidin-1-ylacetamide
CID 51686284

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide (CID 51687104) is 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide is C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is YGDBYGJITSLPBV-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-17-8-7-9-18(2)24(17)28(26,27)20-12-10-19(11-13-20)22-21(25)16-23-14-5-3-4-6-15-23/h10-13,17-18H,3-9,14-16H2,1-2H3,(H,22,25)/t17-,18-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 407.58 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 51687104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).