1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C23H28N2O5S — CID 53117500

IUPAC1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c1
InChIInChI=1S/C23H28N2O5S/c1-17(26)19-8-10-21(11-9-19)31(28,29)25-13-5-12-23(2,16-25)22(27)24-15-18-6-4-7-20(14-18)30-3/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,24,27)
InChIKeyRKZMXDUHQHSGCH-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.01
Rot. Bonds7

About 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53117500) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53117500
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c1
InChIInChI=1S/C23H28N2O5S/c1-17(26)19-8-10-21(11-9-19)31(28,29)25-13-5-12-23(2,16-25)22(27)24-15-18-6-4-7-20(14-18)30-3/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,24,27)
InChIKeyRKZMXDUHQHSGCH-UHFFFAOYSA-N
XLogP3.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117490
(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088314
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088265
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117491
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071366
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117428
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 93071370
1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117073

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53117500) is 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c1.
What is the InChIKey of 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is RKZMXDUHQHSGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17(26)19-8-10-21(11-9-19)31(28,29)25-13-5-12-23(2,16-25)22(27)24-15-18-6-4-7-20(14-18)30-3/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,24,27).
What are the key properties of 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53117500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).