N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C23H30FN3O4S — CID 25409009

IUPACN-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1
InChIInChI=1S/C23H30FN3O4S/c1-26(2)22(17-4-8-20(31-3)9-5-17)16-25-23(28)18-12-14-27(15-13-18)32(29,30)21-10-6-19(24)7-11-21/h4-11,18,22H,12-16H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeyQBHGQYDGJFIPDF-JOCHJYFZSA-N
MW463.58 g/mol
LogP2.65
Rot. Bonds8

About N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 25409009) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID25409009
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1
InChIInChI=1S/C23H30FN3O4S/c1-26(2)22(17-4-8-20(31-3)9-5-17)16-25-23(28)18-12-14-27(15-13-18)32(29,30)21-10-6-19(24)7-11-21/h4-11,18,22H,12-16H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeyQBHGQYDGJFIPDF-JOCHJYFZSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 1327450
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 17447079
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 42987404
N-(2,2-dimethylpropyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799217
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 3230694
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 52909184
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]piperidine-4-carboxamide
CID 43060747
N-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 78781141
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 120946639
1-(4-bromobenzoyl)-N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 27772471
N-[3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656350

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 25409009) is N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is QBHGQYDGJFIPDF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-26(2)22(17-4-8-20(31-3)9-5-17)16-25-23(28)18-12-14-27(15-13-18)32(29,30)21-10-6-19(24)7-11-21/h4-11,18,22H,12-16H2,1-3H3,(H,25,28)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25409009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).