N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide

C19H29N3O4S — CID 97105682

IUPACN-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H29N3O4S/c1-15(16-5-7-18(26-2)8-6-16)20-19(23)17-9-13-22(14-10-17)27(24,25)21-11-3-4-12-21/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyDXWABJGUZLDLOJ-HNNXBMFYSA-N
MW395.53 g/mol
LogP1.92
Rot. Bonds6

About N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide

N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 97105682) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID97105682
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H29N3O4S/c1-15(16-5-7-18(26-2)8-6-16)20-19(23)17-9-13-22(14-10-17)27(24,25)21-11-3-4-12-21/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyDXWABJGUZLDLOJ-HNNXBMFYSA-N
XLogP1.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
1-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92675990
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28579072
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92686091
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551314
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551597
(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 100800595
(3S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970387
1-(3,4-dimethoxybenzoyl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132667894
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 43873109
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551663
N-[1-(4-methoxyphenyl)-3-methylbutyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 50944837

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (CID 97105682) is N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is DXWABJGUZLDLOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15(16-5-7-18(26-2)8-6-16)20-19(23)17-9-13-22(14-10-17)27(24,25)21-11-3-4-12-21/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 97105682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).