N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide

C22H28FN3O4S — CID 42817455

IUPACN-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(N(C)C)c(CN(CC2CC2)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H28FN3O4S/c1-25(2)21-11-8-19(24-22(27)15-30-3)12-17(21)14-26(13-16-4-5-16)31(28,29)20-9-6-18(23)7-10-20/h6-12,16H,4-5,13-15H2,1-3H3,(H,24,27)
InChIKeyMJAIMMRPMGYKAX-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.08
Rot. Bonds10

About N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide

N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide (PubChem CID 42817455) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
PubChem CID42817455
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC NameN-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(N(C)C)c(CN(CC2CC2)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H28FN3O4S/c1-25(2)21-11-8-19(24-22(27)15-30-3)12-17(21)14-26(13-16-4-5-16)31(28,29)20-9-6-18(23)7-10-20/h6-12,16H,4-5,13-15H2,1-3H3,(H,24,27)
InChIKeyMJAIMMRPMGYKAX-UHFFFAOYSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
CID 93128833
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42816302
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
CID 46111167
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 93128837
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide
CID 42817570
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
N-[4-(dimethylsulfamoyl)phenyl]-2-methoxyacetamide
CID 9494871
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
N-[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42817301
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93129119

Frequently Asked Questions

What is the IUPAC name of N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide (CID 42817455) is N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N(C)C)c(CN(CC2CC2)S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide?
The InChIKey is MJAIMMRPMGYKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-25(2)21-11-8-19(24-22(27)15-30-3)12-17(21)14-26(13-16-4-5-16)31(28,29)20-9-6-18(23)7-10-20/h6-12,16H,4-5,13-15H2,1-3H3,(H,24,27).
What are the key properties of N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide?
N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide has a molecular weight of 449.55 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide is sourced from PubChem (CID 42817455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).