N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C25H29FN2O3S2 — CID 3655543

IUPACN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)s2)C(C)C)cc1
InChIInChI=1S/C25H29FN2O3S2/c1-18(2)28(33(30,31)24-13-5-19(3)6-14-24)17-25(29)27(16-23-12-7-20(4)32-23)15-21-8-10-22(26)11-9-21/h5-14,18H,15-17H2,1-4H3
InChIKeyAEKIMEYASSUXOR-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.13
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3655543) has the molecular formula C25H29FN2O3S2 and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3655543
Molecular FormulaC25H29FN2O3S2
Molecular Weight488.65 g/mol
Exact Mass488.16
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)s2)C(C)C)cc1
InChIInChI=1S/C25H29FN2O3S2/c1-18(2)28(33(30,31)24-13-5-19(3)6-14-24)17-25(29)27(16-23-12-7-20(4)32-23)15-21-8-10-22(26)11-9-21/h5-14,18H,15-17H2,1-4H3
InChIKeyAEKIMEYASSUXOR-UHFFFAOYSA-N
XLogP5.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3880796
2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3982724
2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3409274
2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 92942267
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7231353
2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 46124254
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3938359
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
CID 92925168
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 5097419
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 3967557
2-[benzenesulfonyl(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5010137
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 92965312

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3655543) is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)s2)C(C)C)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is AEKIMEYASSUXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3S2/c1-18(2)28(33(30,31)24-13-5-19(3)6-14-24)17-25(29)27(16-23-12-7-20(4)32-23)15-21-8-10-22(26)11-9-21/h5-14,18H,15-17H2,1-4H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 488.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3655543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).