N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide

C21H25ClFN3O3S — CID 4876966

IUPACN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide
SMILESCC(NCc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C21H25ClFN3O3S/c1-15(24-14-16-5-7-17(23)8-6-16)21(27)25-20-13-18(9-10-19(20)22)30(28,29)26-11-3-2-4-12-26/h5-10,13,15,24H,2-4,11-12,14H2,1H3,(H,25,27)
InChIKeyQOCUHIQYNAJNFR-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.77
Rot. Bonds7

About N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide (PubChem CID 4876966) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide
PubChem CID4876966
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide
SMILESCC(NCc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C21H25ClFN3O3S/c1-15(24-14-16-5-7-17(23)8-6-16)21(27)25-20-13-18(9-10-19(20)22)30(28,29)26-11-3-2-4-12-26/h5-10,13,15,24H,2-4,11-12,14H2,1H3,(H,25,27)
InChIKeyQOCUHIQYNAJNFR-UHFFFAOYSA-N
XLogP3.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide?
The IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide (CID 4876966) is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide.
What is the SMILES notation for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide?
The canonical SMILES for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide is CC(NCc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide?
The InChIKey is QOCUHIQYNAJNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-15(24-14-16-5-7-17(23)8-6-16)21(27)25-20-13-18(9-10-19(20)22)30(28,29)26-11-3-2-4-12-26/h5-10,13,15,24H,2-4,11-12,14H2,1H3,(H,25,27).
What are the key properties of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide?
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide has a molecular weight of 453.97 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4-fluorophenyl)methylamino]propanamide is sourced from PubChem (CID 4876966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).