N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide

C23H29F3N4O4S — CID 73022158

IUPACN-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCCC5C#N)(C4)C2)C3)c(C(F)(F)F)o1
InChIInChI=1S/C23H29F3N4O4S/c1-14-5-18(20(34-14)23(24,25)26)35(32,33)29-22-9-15-6-16(10-22)8-21(7-15,13-22)28-12-19(31)30-4-2-3-17(30)11-27/h5,15-17,28-29H,2-4,6-10,12-13H2,1H3
InChIKeyMCWSTXPXPKFUIP-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.08
Rot. Bonds6

About N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide

N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide (PubChem CID 73022158) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
PubChem CID73022158
Molecular FormulaC23H29F3N4O4S
Molecular Weight514.57 g/mol
Exact Mass514.19
IUPAC NameN-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCCC5C#N)(C4)C2)C3)c(C(F)(F)F)o1
InChIInChI=1S/C23H29F3N4O4S/c1-14-5-18(20(34-14)23(24,25)26)35(32,33)29-22-9-15-6-16(10-22)8-21(7-15,13-22)28-12-19(31)30-4-2-3-17(30)11-27/h5,15-17,28-29H,2-4,6-10,12-13H2,1H3
InChIKeyMCWSTXPXPKFUIP-UHFFFAOYSA-N
XLogP3.08
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide?
The IUPAC name of N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide (CID 73022158) is N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide.
What is the SMILES notation for N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide?
The canonical SMILES for N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide is Cc1cc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCCC5C#N)(C4)C2)C3)c(C(F)(F)F)o1.
What is the InChIKey of N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide?
The InChIKey is MCWSTXPXPKFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-14-5-18(20(34-14)23(24,25)26)35(32,33)29-22-9-15-6-16(10-22)8-21(7-15,13-22)28-12-19(31)30-4-2-3-17(30)11-27/h5,15-17,28-29H,2-4,6-10,12-13H2,1H3.
What are the key properties of N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide?
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide has a molecular weight of 514.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide is sourced from PubChem (CID 73022158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).