N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide

C24H32N2O4S — CID 53117490

IUPACN-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C(C)C)cc3)C2)c1
InChIInChI=1S/C24H32N2O4S/c1-18(2)20-9-11-22(12-10-20)31(28,29)26-14-6-13-24(3,17-26)23(27)25-16-19-7-5-8-21(15-19)30-4/h5,7-12,15,18H,6,13-14,16-17H2,1-4H3,(H,25,27)
InChIKeyNEZKPCVBXHQHQS-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.93
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide

N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 53117490) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID53117490
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C(C)C)cc3)C2)c1
InChIInChI=1S/C24H32N2O4S/c1-18(2)20-9-11-22(12-10-20)31(28,29)26-14-6-13-24(3,17-26)23(27)25-16-19-7-5-8-21(15-19)30-4/h5,7-12,15,18H,6,13-14,16-17H2,1-4H3,(H,25,27)
InChIKeyNEZKPCVBXHQHQS-UHFFFAOYSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500
(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
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
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
(3R)-1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087420

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide (CID 53117490) is N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide is COc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C(C)C)cc3)C2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NEZKPCVBXHQHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-18(2)20-9-11-22(12-10-20)31(28,29)26-14-6-13-24(3,17-26)23(27)25-16-19-7-5-8-21(15-19)30-4/h5,7-12,15,18H,6,13-14,16-17H2,1-4H3,(H,25,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide?
N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 53117490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).