N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C21H34FN3O3S — CID 60573605

IUPACN-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCC1CC(C)CN(CC(C)NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H34FN3O3S/c1-16-12-17(2)14-25(13-16)15-18(3)23-21(26)6-5-11-24(4)29(27,28)20-9-7-19(22)8-10-20/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,23,26)
InChIKeyOSQFDVXDAGLLSS-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.71
Rot. Bonds9

About N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 60573605) has the molecular formula C21H34FN3O3S and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID60573605
Molecular FormulaC21H34FN3O3S
Molecular Weight427.59 g/mol
Exact Mass427.23
IUPAC NameN-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCC1CC(C)CN(CC(C)NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H34FN3O3S/c1-16-12-17(2)14-25(13-16)15-18(3)23-21(26)6-5-11-24(4)29(27,28)20-9-7-19(22)8-10-20/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,23,26)
InChIKeyOSQFDVXDAGLLSS-UHFFFAOYSA-N
XLogP2.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 60573605) is N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is CC1CC(C)CN(CC(C)NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is OSQFDVXDAGLLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O3S/c1-16-12-17(2)14-25(13-16)15-18(3)23-21(26)6-5-11-24(4)29(27,28)20-9-7-19(22)8-10-20/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,23,26).
What are the key properties of N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 427.59 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 60573605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).