N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide

C28H41FN2O5S — CID 42773240

IUPACN-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
SMILESCCCCCCCCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)CC1CCCO1
InChIInChI=1S/C28H41FN2O5S/c1-3-4-5-6-7-8-18-37(33,34)31(21-26-10-9-17-35-26)22-28(32)30(20-27-16-11-23(2)36-27)19-24-12-14-25(29)15-13-24/h11-16,26H,3-10,17-22H2,1-2H3
InChIKeySYPDNFKMZFKEHW-UHFFFAOYSA-N
MW536.71 g/mol
LogP5.43
Rot. Bonds16

About N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide

N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide (PubChem CID 42773240) has the molecular formula C28H41FN2O5S and a molecular weight of 536.71 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
PubChem CID42773240
Molecular FormulaC28H41FN2O5S
Molecular Weight536.71 g/mol
Exact Mass536.27
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
SMILESCCCCCCCCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)CC1CCCO1
InChIInChI=1S/C28H41FN2O5S/c1-3-4-5-6-7-8-18-37(33,34)31(21-26-10-9-17-35-26)22-28(32)30(20-27-16-11-23(2)36-27)19-24-12-14-25(29)15-13-24/h11-16,26H,3-10,17-22H2,1-2H3
InChIKeySYPDNFKMZFKEHW-UHFFFAOYSA-N
XLogP5.43
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide
CID 98397338
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 5099361
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 5103992
N-benzyl-2-[butylsulfonyl(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174403
N-benzyl-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42777706
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide
CID 98396498
2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3430030
N-benzyl-2-[ethylsulfonyl(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174401
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 92519037
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4184093
2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 93109943
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 5155730

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide (CID 42773240) is N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide is CCCCCCCCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)CC1CCCO1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide?
The InChIKey is SYPDNFKMZFKEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2O5S/c1-3-4-5-6-7-8-18-37(33,34)31(21-26-10-9-17-35-26)22-28(32)30(20-27-16-11-23(2)36-27)19-24-12-14-25(29)15-13-24/h11-16,26H,3-10,17-22H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide?
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide has a molecular weight of 536.71 g/mol, XLogP of 5.43, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[octylsulfonyl(oxolan-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 42773240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).