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

C27H31F2N3O3S — CID 46138766

IUPACN-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H31F2N3O3S/c1-19(2)15-27(33)30-24-11-14-26(31(3)4)21(16-24)18-32(17-20-5-7-22(28)8-6-20)36(34,35)25-12-9-23(29)10-13-25/h5-14,16,19H,15,17-18H2,1-4H3,(H,30,33)
InChIKeyZUPMYKZUYOPKLV-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.41
Rot. Bonds10

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

N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide (PubChem CID 46138766) has the molecular formula C27H31F2N3O3S and a molecular weight of 515.63 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
PubChem CID46138766
Molecular FormulaC27H31F2N3O3S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC NameN-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H31F2N3O3S/c1-19(2)15-27(33)30-24-11-14-26(31(3)4)21(16-24)18-32(17-20-5-7-22(28)8-6-20)36(34,35)25-12-9-23(29)10-13-25/h5-14,16,19H,15,17-18H2,1-4H3,(H,30,33)
InChIKeyZUPMYKZUYOPKLV-UHFFFAOYSA-N
XLogP5.41
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.41
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-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
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
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
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93129109
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 28544810
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide (CID 46138766) is N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is ZUPMYKZUYOPKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3S/c1-19(2)15-27(33)30-24-11-14-26(31(3)4)21(16-24)18-32(17-20-5-7-22(28)8-6-20)36(34,35)25-12-9-23(29)10-13-25/h5-14,16,19H,15,17-18H2,1-4H3,(H,30,33).
What are the key properties of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide?
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 515.63 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 46138766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).