N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide

C23H30FNO3S — CID 159225422

IUPACN-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC1(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H30FNO3S/c1-25(29(27,28)20-5-3-2-4-19(20)24)15-23(6-7-23)21(26)14-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-15H2,1H3
InChIKeyKSFLHDUDSKOKRL-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.40
Rot. Bonds7

About N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide

N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 159225422) has the molecular formula C23H30FNO3S and a molecular weight of 419.56 g/mol. Its IUPAC name is N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
PubChem CID159225422
Molecular FormulaC23H30FNO3S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC NameN-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC1(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H30FNO3S/c1-25(29(27,28)20-5-3-2-4-19(20)24)15-23(6-7-23)21(26)14-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-15H2,1H3
InChIKeyKSFLHDUDSKOKRL-UHFFFAOYSA-N
XLogP4.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide (CID 159225422) is N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide is CN(CC1(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is KSFLHDUDSKOKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3S/c1-25(29(27,28)20-5-3-2-4-19(20)24)15-23(6-7-23)21(26)14-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-15H2,1H3.
What are the key properties of N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide?
N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 419.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(1-adamantyl)acetyl]cyclopropyl]methyl]-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 159225422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).