N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide

C21H27FN2O4S — CID 24550136

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(C(C)NC(=O)CCNS(=O)(=O)c2ccc(C(C)C)cc2)cc1F
InChIInChI=1S/C21H27FN2O4S/c1-14(2)16-5-8-18(9-6-16)29(26,27)23-12-11-21(25)24-15(3)17-7-10-20(28-4)19(22)13-17/h5-10,13-15,23H,11-12H2,1-4H3,(H,24,25)
InChIKeySJHXJVOMRDCNRY-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.50
Rot. Bonds9

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide (PubChem CID 24550136) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
PubChem CID24550136
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(C(C)NC(=O)CCNS(=O)(=O)c2ccc(C(C)C)cc2)cc1F
InChIInChI=1S/C21H27FN2O4S/c1-14(2)16-5-8-18(9-6-16)29(26,27)23-12-11-21(25)24-15(3)17-7-10-20(28-4)19(22)13-17/h5-10,13-15,23H,11-12H2,1-4H3,(H,24,25)
InChIKeySJHXJVOMRDCNRY-UHFFFAOYSA-N
XLogP3.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-difluorophenyl)ethyl]propanamide
CID 25493668
N-[1-(3,4-difluorophenyl)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24545638
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 46460934
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46655665
3-[(3-chlorophenyl)sulfonylamino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]propanamide
CID 46414686
N-(3-acetamido-4-methoxyphenyl)-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24666799
3-[(3,4-difluorophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 24552138
N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 55843868
3-(4-chlorophenoxy)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]propanamide
CID 51947174
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 46828547
N-butan-2-yl-3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propanamide
CID 61022683

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide (CID 24550136) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide is COc1ccc(C(C)NC(=O)CCNS(=O)(=O)c2ccc(C(C)C)cc2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide?
The InChIKey is SJHXJVOMRDCNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-14(2)16-5-8-18(9-6-16)29(26,27)23-12-11-21(25)24-15(3)17-7-10-20(28-4)19(22)13-17/h5-10,13-15,23H,11-12H2,1-4H3,(H,24,25).
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide has a molecular weight of 422.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 24550136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).