2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide

C25H28FN3O5S — CID 133149624

IUPAC2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
SMILESCC(C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H28FN3O5S/c1-19(25(31)27-15-23-9-6-14-34-23)29(17-21-10-12-22(26)13-11-21)24(30)18-28(35(2,32)33)16-20-7-4-3-5-8-20/h3-14,19H,15-18H2,1-2H3,(H,27,31)
InChIKeyMXWVMPNBWHPGMP-UHFFFAOYSA-N
MW501.58 g/mol
LogP2.91
Rot. Bonds11

About 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide (PubChem CID 133149624) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
PubChem CID133149624
Molecular FormulaC25H28FN3O5S
Molecular Weight501.58 g/mol
Exact Mass501.17
IUPAC Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
SMILESCC(C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H28FN3O5S/c1-19(25(31)27-15-23-9-6-14-34-23)29(17-21-10-12-22(26)13-11-21)24(30)18-28(35(2,32)33)16-20-7-4-3-5-8-20/h3-14,19H,15-18H2,1-2H3,(H,27,31)
InChIKeyMXWVMPNBWHPGMP-UHFFFAOYSA-N
XLogP2.91
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 125047334
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 133149629
N-[(4-fluorophenyl)methyl]-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 133213036
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 133148568
2-[acetyl(benzyl)amino]-N-(furan-2-ylmethyl)propanamide
CID 133148522
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133237839
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 133148634
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-2-phenylacetamide
CID 133237835
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 125047305
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720560
N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25316221
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 125046360

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide (CID 133149624) is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide is CC(C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is MXWVMPNBWHPGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-19(25(31)27-15-23-9-6-14-34-23)29(17-21-10-12-22(26)13-11-21)24(30)18-28(35(2,32)33)16-20-7-4-3-5-8-20/h3-14,19H,15-18H2,1-2H3,(H,27,31).
What are the key properties of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide?
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 501.58 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 133149624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).