N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide

C27H32FN3O3S — CID 46138393

IUPACN-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H32FN3O3S/c1-20(2)16-27(32)29-24-12-15-26(30(3)4)22(17-24)19-31(18-21-8-6-5-7-9-21)35(33,34)25-13-10-23(28)11-14-25/h5-15,17,20H,16,18-19H2,1-4H3,(H,29,32)
InChIKeyANURASCLARAQJJ-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.27
Rot. Bonds10

About N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide

N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide (PubChem CID 46138393) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
PubChem CID46138393
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC NameN-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H32FN3O3S/c1-20(2)16-27(32)29-24-12-15-26(30(3)4)22(17-24)19-31(18-21-8-6-5-7-9-21)35(33,34)25-13-10-23(28)11-14-25/h5-15,17,20H,16,18-19H2,1-4H3,(H,29,32)
InChIKeyANURASCLARAQJJ-UHFFFAOYSA-N
XLogP5.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
CID 93128833
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
CID 46111167
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42816302
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-pentan-2-ylacetamide
CID 21380497
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 42817455
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93129119
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401044
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93129109

Frequently Asked Questions

What is the IUPAC name of N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide (CID 46138393) is N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The InChIKey is ANURASCLARAQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-20(2)16-27(32)29-24-12-15-26(30(3)4)22(17-24)19-31(18-21-8-6-5-7-9-21)35(33,34)25-13-10-23(28)11-14-25/h5-15,17,20H,16,18-19H2,1-4H3,(H,29,32).
What are the key properties of N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide has a molecular weight of 497.64 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide is sourced from PubChem (CID 46138393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).