1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

C19H28FN3O3S — CID 20911306

IUPAC1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H28FN3O3S/c20-18-9-7-16(8-10-18)14-21-19(24)17-6-5-13-23(15-17)27(25,26)22-11-3-1-2-4-12-22/h7-10,17H,1-6,11-15H2,(H,21,24)
InChIKeyDZOVRZBGSFWOTE-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.27
Rot. Bonds5

About 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 20911306) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID20911306
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H28FN3O3S/c20-18-9-7-16(8-10-18)14-21-19(24)17-6-5-13-23(15-17)27(25,26)22-11-3-1-2-4-12-22/h7-10,17H,1-6,11-15H2,(H,21,24)
InChIKeyDZOVRZBGSFWOTE-UHFFFAOYSA-N
XLogP2.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 98222096
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
N-[(4-fluorophenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344209
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20855589
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
N-[(4-fluorophenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53079181
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53282836
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 20911306) is 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is DZOVRZBGSFWOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3S/c20-18-9-7-16(8-10-18)14-21-19(24)17-6-5-13-23(15-17)27(25,26)22-11-3-1-2-4-12-22/h7-10,17H,1-6,11-15H2,(H,21,24).
What are the key properties of 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 20911306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).