3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide

C26H32N4O4S — CID 25368520

IUPAC3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
SMILESCOc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)c2nccn2C)cc1
InChIInChI=1S/C26H32N4O4S/c1-18-14-19(2)17-30(16-18)35(32,33)23-7-5-6-21(15-23)26(31)28-24(25-27-12-13-29(25)3)20-8-10-22(34-4)11-9-20/h5-13,15,18-19,24H,14,16-17H2,1-4H3,(H,28,31)/t18-,19-,24+/m1/s1
InChIKeyHBSQDUATISLVKD-IECBHUPTSA-N
MW496.63 g/mol
LogP3.61
Rot. Bonds7

About 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide

3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 25368520) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID25368520
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
SMILESCOc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)c2nccn2C)cc1
InChIInChI=1S/C26H32N4O4S/c1-18-14-19(2)17-30(16-18)35(32,33)23-7-5-6-21(15-23)26(31)28-24(25-27-12-13-29(25)3)20-8-10-22(34-4)11-9-20/h5-13,15,18-19,24H,14,16-17H2,1-4H3,(H,28,31)/t18-,19-,24+/m1/s1
InChIKeyHBSQDUATISLVKD-IECBHUPTSA-N
XLogP3.61
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide (CID 25368520) is 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide is COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)c2nccn2C)cc1.
What is the InChIKey of 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is HBSQDUATISLVKD-IECBHUPTSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-18-14-19(2)17-30(16-18)35(32,33)23-7-5-6-21(15-23)26(31)28-24(25-27-12-13-29(25)3)20-8-10-22(34-4)11-9-20/h5-13,15,18-19,24H,14,16-17H2,1-4H3,(H,28,31)/t18-,19-,24+/m1/s1.
What are the key properties of 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide?
3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 496.63 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 25368520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).