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

C26H31FN2O3S2 — CID 3880796

IUPACN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)s2)CC(C)C)cc1
InChIInChI=1S/C26H31FN2O3S2/c1-19(2)15-29(34(31,32)25-13-5-20(3)6-14-25)18-26(30)28(17-24-12-7-21(4)33-24)16-22-8-10-23(27)11-9-22/h5-14,19H,15-18H2,1-4H3
InChIKeyUHWIRNGYNXSKCL-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.38
Rot. Bonds10

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

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3880796) has the molecular formula C26H31FN2O3S2 and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3880796
Molecular FormulaC26H31FN2O3S2
Molecular Weight502.68 g/mol
Exact Mass502.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)s2)CC(C)C)cc1
InChIInChI=1S/C26H31FN2O3S2/c1-19(2)15-29(34(31,32)25-13-5-20(3)6-14-25)18-26(30)28(17-24-12-7-21(4)33-24)16-22-8-10-23(27)11-9-22/h5-14,19H,15-18H2,1-4H3
InChIKeyUHWIRNGYNXSKCL-UHFFFAOYSA-N
XLogP5.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3655543
2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 92942267
N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3972093
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3938359
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7231353
2-[benzenesulfonyl(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5010137
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
CID 92925168
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3944333
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 3294592
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 5097419
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3437508
2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3409274

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3880796) is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)s2)CC(C)C)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is UHWIRNGYNXSKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3S2/c1-19(2)15-29(34(31,32)25-13-5-20(3)6-14-25)18-26(30)28(17-24-12-7-21(4)33-24)16-22-8-10-23(27)11-9-22/h5-14,19H,15-18H2,1-4H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 502.68 g/mol, XLogP of 5.38, 10 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-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3880796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).