2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C26H30FN3O4S2 — CID 3649855

IUPAC2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C26H30FN3O4S2/c1-4-14-30(36(33,34)24-11-9-23(10-12-24)28-20(3)31)18-26(32)29(17-25-19(2)13-15-35-25)16-21-5-7-22(27)8-6-21/h5-13,15H,4,14,16-18H2,1-3H3,(H,28,31)
InChIKeyQOCQJRRCKBFXFU-UHFFFAOYSA-N
MW531.68 g/mol
LogP4.78
Rot. Bonds11

About 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3649855) has the molecular formula C26H30FN3O4S2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3649855
Molecular FormulaC26H30FN3O4S2
Molecular Weight531.68 g/mol
Exact Mass531.17
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C26H30FN3O4S2/c1-4-14-30(36(33,34)24-11-9-23(10-12-24)28-20(3)31)18-26(32)29(17-25-19(2)13-15-35-25)16-21-5-7-22(27)8-6-21/h5-13,15H,4,14,16-18H2,1-3H3,(H,28,31)
InChIKeyQOCQJRRCKBFXFU-UHFFFAOYSA-N
XLogP4.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4565520
2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3680131
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3575511
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5003709
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3627768
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4599559
N-[4-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]phenyl]acetamide
CID 51183764
2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644457
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4116167
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4057137
2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4098671
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]nonanamide
CID 4690899

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3649855) is 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is QOCQJRRCKBFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S2/c1-4-14-30(36(33,34)24-11-9-23(10-12-24)28-20(3)31)18-26(32)29(17-25-19(2)13-15-35-25)16-21-5-7-22(27)8-6-21/h5-13,15H,4,14,16-18H2,1-3H3,(H,28,31).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 531.68 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3649855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).