N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide

C23H28F2N2O3S — CID 98621805

IUPACN-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)c2)C1
InChIInChI=1S/C23H28F2N2O3S/c1-15-10-16(2)14-27(13-15)31(29,30)20-7-5-6-19(11-20)23(28)26(4)17(3)18-8-9-21(24)22(25)12-18/h5-9,11-12,15-17H,10,13-14H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyZJYMICYFRFMACK-IXDOHACOSA-N
MW450.55 g/mol
LogP4.46
Rot. Bonds5

About N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide

N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 98621805) has the molecular formula C23H28F2N2O3S and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID98621805
Molecular FormulaC23H28F2N2O3S
Molecular Weight450.55 g/mol
Exact Mass450.18
IUPAC NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)c2)C1
InChIInChI=1S/C23H28F2N2O3S/c1-15-10-16(2)14-27(13-15)31(29,30)20-7-5-6-19(11-20)23(28)26(4)17(3)18-8-9-21(24)22(25)12-18/h5-9,11-12,15-17H,10,13-14H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyZJYMICYFRFMACK-IXDOHACOSA-N
XLogP4.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide (CID 98621805) is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)c2)C1.
What is the InChIKey of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is ZJYMICYFRFMACK-IXDOHACOSA-N. The full InChI is InChI=1S/C23H28F2N2O3S/c1-15-10-16(2)14-27(13-15)31(29,30)20-7-5-6-19(11-20)23(28)26(4)17(3)18-8-9-21(24)22(25)12-18/h5-9,11-12,15-17H,10,13-14H2,1-4H3/t15-,16+,17-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide?
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 450.55 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 98621805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).